MMsINC Database Search


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MMsINC code: MMs01060163

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC2CCCCC2)c(C)c1C

InChI:

InChI=1/C24H27ClN2O/c1-16-17(2)27(15-18-8-11-20(25)12-9-18)23-13-10-19(14-22(16)23)24(28)26-21-6-4-3-5-7-21/h8-14,21H,3-7,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.895 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -6.16211	SlogP: 6.28874	Reactive groups: 0

Topological Properties
Globularity: 0.0457292	Sterimol/B1: 2.3035	Sterimol/B2: 3.27564	Sterimol/B3: 4.87585
Sterimol/B4: 10.14	Sterimol/L: 18.6362

Surface and Volume Properties
Accessible surface: 682.519	Positive charged surface: 400.267	Negative charged surface: 276.446	Volume: 395
Hydrophobic surface: 631.116	Hydrophilic surface: 51.403

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.