MMsINC Database Search


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MMsINC code: MMs01152374

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCC)-c1ccccc1C

InChI:

InChI=1/C24H27ClN2O/c1-4-5-8-15-26-24(28)21-16-23(19-11-13-20(25)14-12-19)27(18(21)3)22-10-7-6-9-17(22)2/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6466 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -6.85485	SlogP: 6.33454	Reactive groups: 0

Topological Properties
Globularity: 0.0482501	Sterimol/B1: 3.9753	Sterimol/B2: 4.43298	Sterimol/B3: 5.30172
Sterimol/B4: 7.29694	Sterimol/L: 19.5597

Surface and Volume Properties
Accessible surface: 703.905	Positive charged surface: 417.083	Negative charged surface: 286.822	Volume: 400.25
Hydrophobic surface: 639.17	Hydrophilic surface: 64.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.