MMsINC Database Search


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MMsINC code: MMs02751656

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(C(OC)=O)c1C

InChI:

InChI=1/C20H18ClNO2/c1-11-9-12(2)18-16(10-11)17(20(23)24-4)13(3)19(22-18)14-5-7-15(21)8-6-14/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4542 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -6.27948	SlogP: 5.26706	Reactive groups: 0

Topological Properties
Globularity: 0.0523903	Sterimol/B1: 2.85449	Sterimol/B2: 3.44035	Sterimol/B3: 4.80507
Sterimol/B4: 7.85306	Sterimol/L: 16.3084

Surface and Volume Properties
Accessible surface: 588.943	Positive charged surface: 323.448	Negative charged surface: 257.889	Volume: 325.125
Hydrophobic surface: 542.457	Hydrophilic surface: 46.486

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.