MMsINC Database Search


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MMsINC code: MMs02580504

Type: Neutral
Formula: C₂₃H₁₈ClNO

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)/C(=N\Cc2ccccc2)/C=1

InChI:

InChI=1/C23H18ClNO/c1-16-7-12-22-20(13-16)21(25-15-17-5-3-2-4-6-17)14-23(26-22)18-8-10-19(24)11-9-18/h2-14H,15H2,1H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.869 kcal/mol

Physical Properties
Molecular Weight: 359.856 g/mol	logS: -7.61937	SlogP: 6.33762	Reactive groups: 0

Topological Properties
Globularity: 0.077557	Sterimol/B1: 2.4055	Sterimol/B2: 3.64571	Sterimol/B3: 4.00179
Sterimol/B4: 11.0926	Sterimol/L: 15.8498

Surface and Volume Properties
Accessible surface: 627.945	Positive charged surface: 322.896	Negative charged surface: 305.048	Volume: 351.875
Hydrophobic surface: 608.442	Hydrophilic surface: 19.503

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.