MMsINC Database Search


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MMsINC code: MMs01974331

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc2nc(cc(Nc3ccc(OC)cc3)c2cc1)C

InChI:

InChI=1/C17H15ClN2O/c1-11-9-16(15-8-3-12(18)10-17(15)19-11)20-13-4-6-14(21-2)7-5-13/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7868 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.6918	SlogP: 4.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0400664	Sterimol/B1: 2.08954	Sterimol/B2: 2.44762	Sterimol/B3: 3.71498
Sterimol/B4: 7.75676	Sterimol/L: 17.297

Surface and Volume Properties
Accessible surface: 533.112	Positive charged surface: 304.273	Negative charged surface: 223.338	Volume: 281.875
Hydrophobic surface: 494.977	Hydrophilic surface: 38.135

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

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Ions/Tautomers related molecules: no related molecules available.