MMsINC Database Search


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MMsINC code: MMs01147076

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccccc1Cn1cccc1CN(C(=O)c1ccccc1C)CCC

InChI:

InChI=1/C23H25ClN2O/c1-3-14-26(23(27)21-12-6-4-9-18(21)2)17-20-11-8-15-25(20)16-19-10-5-7-13-22(19)24/h4-13,15H,3,14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3757 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -5.18816	SlogP: 6.08342	Reactive groups: 0

Topological Properties
Globularity: 0.151828	Sterimol/B1: 1.969	Sterimol/B2: 2.41977	Sterimol/B3: 6.3107
Sterimol/B4: 8.42383	Sterimol/L: 16.753

Surface and Volume Properties
Accessible surface: 630.291	Positive charged surface: 356.736	Negative charged surface: 273.555	Volume: 382.375
Hydrophobic surface: 569.509	Hydrophilic surface: 60.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.