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MMsINC code: MMs02111960

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1cc2n(OCc3cc(cc(c3)C)C)c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C22H19ClN2O/c1-15-10-16(2)12-17(11-15)14-26-25-21-13-19(23)8-9-20(21)24-22(25)18-6-4-3-5-7-18/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1474 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -7.96706	SlogP: 5.86874	Reactive groups: 0

Topological Properties
Globularity: 0.0248501	Sterimol/B1: 2.76457	Sterimol/B2: 2.84238	Sterimol/B3: 5.45108
Sterimol/B4: 9.16034	Sterimol/L: 14.598

Surface and Volume Properties
Accessible surface: 621.03	Positive charged surface: 307.444	Negative charged surface: 313.586	Volume: 352.625
Hydrophobic surface: 588.983	Hydrophilic surface: 32.047

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.