MMsINC Database Search


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MMsINC code: MMs01030813

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H24N2O2/c28-25(29)24-22(17-26-16-15-19-9-3-1-4-10-19)21-13-7-8-14-23(21)27(24)18-20-11-5-2-6-12-20/h1-14,26H,15-18H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8504 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.02888	SlogP: 5.25287	Reactive groups: 0

Topological Properties
Globularity: 0.0426258	Sterimol/B1: 3.11435	Sterimol/B2: 4.24117	Sterimol/B3: 4.38802
Sterimol/B4: 7.18824	Sterimol/L: 19.4266

Surface and Volume Properties
Accessible surface: 680.278	Positive charged surface: 396.142	Negative charged surface: 279.077	Volume: 390
Hydrophobic surface: 586.137	Hydrophilic surface: 94.141

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.