MMsINC Database Search


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MMsINC code: MMs02941564

Type: Neutral
Formula: C₂₃H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(c2cc(ccc2C)C)c2ccccc2)cc1

InChI:

InChI=1/C23H22ClNO2/c1-16-8-9-17(2)21(14-16)23(18-6-4-3-5-7-18)25-22(26)15-27-20-12-10-19(24)11-13-20/h3-14,23H,15H2,1-2H3,(H,25,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.784 kcal/mol

Physical Properties
Molecular Weight: 379.887 g/mol	logS: -6.82576	SlogP: 5.33694	Reactive groups: 0

Topological Properties
Globularity: 0.127289	Sterimol/B1: 2.28241	Sterimol/B2: 3.9048	Sterimol/B3: 5.80915
Sterimol/B4: 10.0241	Sterimol/L: 17.8797

Surface and Volume Properties
Accessible surface: 672.596	Positive charged surface: 344.779	Negative charged surface: 327.817	Volume: 370.5
Hydrophobic surface: 631.678	Hydrophilic surface: 40.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.