MMsINC Database Search


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MMsINC code: MMs02578940

Type: Neutral
Formula: C₂₂H₂₄ClNO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OC)cc2)/C(=N/CCCCCC)/C=1

InChI:

InChI=1/C22H24ClNO2/c1-3-4-5-6-13-24-20-15-22(16-7-9-17(23)10-8-16)26-21-12-11-18(25-2)14-19(20)21/h7-12,14-15H,3-6,13H2,1-2H3/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6857 kcal/mol

Physical Properties
Molecular Weight: 369.892 g/mol	logS: -7.50257	SlogP: 6.1515	Reactive groups: 0

Topological Properties
Globularity: 0.034427	Sterimol/B1: 2.45273	Sterimol/B2: 4.70309	Sterimol/B3: 5.1562
Sterimol/B4: 11.1028	Sterimol/L: 17.6311

Surface and Volume Properties
Accessible surface: 687.963	Positive charged surface: 440.469	Negative charged surface: 247.494	Volume: 369.125
Hydrophobic surface: 642.506	Hydrophilic surface: 45.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.