MMsINC Database Search


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MMsINC code: MMs00711020

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1nc(cc(n1)-c1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H15ClN2O/c1-12-3-5-13(6-4-12)16-11-17(21-18(19)20-16)14-7-9-15(22-2)10-8-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7952 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -6.93843	SlogP: 4.78102	Reactive groups: 1

Topological Properties
Globularity: 0.00472869	Sterimol/B1: 2.37544	Sterimol/B2: 2.42902	Sterimol/B3: 2.51219
Sterimol/B4: 8.99047	Sterimol/L: 17.2117

Surface and Volume Properties
Accessible surface: 561.756	Positive charged surface: 290.258	Negative charged surface: 260.877	Volume: 297.625
Hydrophobic surface: 515.717	Hydrophilic surface: 46.039

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.