MMsINC Database Search


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MMsINC code: MMs02945233

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1c2c(nccc2)c(OCCOc2cc3CCCc3cc2)cc1

InChI:

InChI=1/C20H18ClNO2/c21-18-8-9-19(20-17(18)5-2-10-22-20)24-12-11-23-16-7-6-14-3-1-4-15(14)13-16/h2,5-10,13H,1,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.24 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.96383	SlogP: 4.83464	Reactive groups: 0

Topological Properties
Globularity: 0.0427417	Sterimol/B1: 2.41233	Sterimol/B2: 2.74155	Sterimol/B3: 4.41
Sterimol/B4: 7.1594	Sterimol/L: 18.5128

Surface and Volume Properties
Accessible surface: 613.005	Positive charged surface: 377.688	Negative charged surface: 229.781	Volume: 321.125
Hydrophobic surface: 583.917	Hydrophilic surface: 29.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.