MMsINC Database Search


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MMsINC code: MMs02687144

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(OC)cc3)C)c(OC)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-11-8-16(14-10-13(22-2)5-6-15(14)20-11)21-17-9-12(19)4-7-18(17)23-3/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.757 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.74218	SlogP: 4.95742	Reactive groups: 0

Topological Properties
Globularity: 0.0641	Sterimol/B1: 2.25269	Sterimol/B2: 2.55585	Sterimol/B3: 5.11007
Sterimol/B4: 9.68547	Sterimol/L: 14.8056

Surface and Volume Properties
Accessible surface: 574.638	Positive charged surface: 360.297	Negative charged surface: 208.75	Volume: 306.75
Hydrophobic surface: 532.275	Hydrophilic surface: 42.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.