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MMsINC code: MMs01059844

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-17-18(2)26(3)23-10-9-20(15-22(17)23)24(28)25-21-11-13-27(14-12-21)16-19-7-5-4-6-8-19/h4-10,15,21H,11-14,16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.227 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.40695	SlogP: 4.81514	Reactive groups: 0

Topological Properties
Globularity: 0.0599423	Sterimol/B1: 2.21508	Sterimol/B2: 3.54885	Sterimol/B3: 5.45501
Sterimol/B4: 6.71128	Sterimol/L: 20.0644

Surface and Volume Properties
Accessible surface: 692.696	Positive charged surface: 471.139	Negative charged surface: 215.752	Volume: 394.625
Hydrophobic surface: 643.209	Hydrophilic surface: 49.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01059845
CHEMDIV-ZINC06910934