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CHEMDIV-ZINC01458584

MMsINC code: MMs00866173

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCN(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C23H26N2O3/c1-16-10-12-18(13-11-16)21(26)19-20(17-8-5-4-6-9-17)25(23(28)22(19)27)15-7-14-24(2)3/h4-6,8-13,19-20H,7,14-15H2,1-3H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.33452	SlogP: 2.99372	Reactive groups: 0

Topological Properties
Globularity: 0.10533	Sterimol/B1: 3.30772	Sterimol/B2: 4.33919	Sterimol/B3: 5.50101
Sterimol/B4: 8.36645	Sterimol/L: 18.2788

Surface and Volume Properties
Accessible surface: 678.444	Positive charged surface: 435.553	Negative charged surface: 242.891	Volume: 380.875
Hydrophobic surface: 578.648	Hydrophilic surface: 99.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00866177 CHEMDIV-ZINC01458584	MMs00866175 CHEMDIV-ZINC01458584	MMs00866178 CHEMDIV-ZINC01458584
MMs00866174 CHEMDIV-ZINC01458584	MMs00866179 CHEMDIV-ZINC01458584	MMs00866176 CHEMDIV-ZINC01458584
MMs00866180 CHEMDIV-ZINC01458584