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MMsINC code: MMs00907430

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C24H29N3O2/c1-4-27(5-2)16-15-25-24(28)21-17-23(26-22-10-8-7-9-20(21)22)18-11-13-19(14-12-18)29-6-3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.77 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.44463	SlogP: 4.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0290207	Sterimol/B1: 2.22069	Sterimol/B2: 3.90378	Sterimol/B3: 5.14708
Sterimol/B4: 12.0951	Sterimol/L: 18.2416

Surface and Volume Properties
Accessible surface: 735.419	Positive charged surface: 483.445	Negative charged surface: 241.48	Volume: 403.875
Hydrophobic surface: 603.816	Hydrophilic surface: 131.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00907431
CHEMDIV-ZINC03044924