MMsINC Database Search


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MMsINC code: MMs01060138

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC2CCCC2)c(C)c1C

InChI:

InChI=1/C23H25ClN2O/c1-15-16(2)26(14-17-7-10-19(24)11-8-17)22-12-9-18(13-21(15)22)23(27)25-20-5-3-4-6-20/h7-13,20H,3-6,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3011 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -5.64689	SlogP: 5.89864	Reactive groups: 0

Topological Properties
Globularity: 0.0569786	Sterimol/B1: 2.27472	Sterimol/B2: 3.46087	Sterimol/B3: 4.7017
Sterimol/B4: 10.1539	Sterimol/L: 17.5209

Surface and Volume Properties
Accessible surface: 662.114	Positive charged surface: 375.784	Negative charged surface: 280.524	Volume: 380.5
Hydrophobic surface: 613.501	Hydrophilic surface: 48.613

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.