MMsINC Database Search


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MMsINC code: MMs02859401

Type: Neutral
Formula: C₂₁H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)Cc1c2c(cc(OC)c(OC)c2)c(nc1)C(C)C

InChI:

InChI=1/C21H22ClNO2/c1-13(2)21-18-11-20(25-4)19(24-3)10-17(18)15(12-23-21)9-14-5-7-16(22)8-6-14/h5-8,10-13H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.974 kcal/mol

Physical Properties
Molecular Weight: 355.865 g/mol	logS: -5.35953	SlogP: 5.61957	Reactive groups: 0

Topological Properties
Globularity: 0.150995	Sterimol/B1: 2.82482	Sterimol/B2: 2.87364	Sterimol/B3: 6.00968
Sterimol/B4: 8.40285	Sterimol/L: 14.5909

Surface and Volume Properties
Accessible surface: 610.937	Positive charged surface: 398.569	Negative charged surface: 203.451	Volume: 349
Hydrophobic surface: 550.552	Hydrophilic surface: 60.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.