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MMsINC code: MMs02568384

Type: Tautomer
Formula: C₂₂H₂₄ClNO

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N\CCCCCC)/C=1

InChI:

InChI=1/C22H24ClNO/c1-3-4-5-8-13-24-20-15-22(17-9-6-7-10-19(17)23)25-21-12-11-16(2)14-18(20)21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.631 kcal/mol

Physical Properties
Molecular Weight: 353.893 g/mol	logS: -7.92611	SlogP: 6.45132	Reactive groups: 0

Topological Properties
Globularity: 0.0366775	Sterimol/B1: 2.61714	Sterimol/B2: 3.03561	Sterimol/B3: 4.5955
Sterimol/B4: 6.836	Sterimol/L: 19.6397

Surface and Volume Properties
Accessible surface: 640.204	Positive charged surface: 390.642	Negative charged surface: 249.562	Volume: 358
Hydrophobic surface: 598.491	Hydrophilic surface: 41.713

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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Parent related molecule:

MMs02568383
OTAVA-ZINC01927791