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MMsINC code: MMs01000017

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C23H26N2O3/c1-5-25-20-9-7-6-8-18(20)19(22(25)23(27)28)14-21(26)24(4)17-12-10-16(11-13-17)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6364 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.7086	SlogP: 3.61997	Reactive groups: 0

Topological Properties
Globularity: 0.10009	Sterimol/B1: 3.06494	Sterimol/B2: 3.49478	Sterimol/B3: 5.27407
Sterimol/B4: 7.99302	Sterimol/L: 17.9311

Surface and Volume Properties
Accessible surface: 660.127	Positive charged surface: 416.887	Negative charged surface: 239.889	Volume: 383
Hydrophobic surface: 518.777	Hydrophilic surface: 141.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs01000016
CHEMDIV-ZINC06720687