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MMsINC code: MMs02568365

Type: Tautomer
Formula: C₂₂H₂₄ClNO

SMILES:

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

InChI:

InChI=1/C22H24ClNO/c1-3-4-5-6-13-24-20-15-22(17-8-10-18(23)11-9-17)25-21-12-7-16(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)=131.304 kcal/mol

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

Topological Properties
Globularity: 0.0200871	Sterimol/B1: 2.24212	Sterimol/B2: 3.76995	Sterimol/B3: 3.84044
Sterimol/B4: 6.80361	Sterimol/L: 20.8341

Surface and Volume Properties
Accessible surface: 651.671	Positive charged surface: 384.018	Negative charged surface: 267.653	Volume: 356.75
Hydrophobic surface: 609.692	Hydrophilic surface: 41.979

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:

MMs02568364
OTAVA-ZINC01927763