MMsINC Database Search


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MMsINC code: MMs01939425

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C17H13ClN2O/c18-13-5-6-14-12(9-13)10-15(19-14)17(21)20-8-7-11-3-1-2-4-16(11)20/h1-6,9-10,19H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4656 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.60986	SlogP: 4.02417	Reactive groups: 0

Topological Properties
Globularity: 0.00705196	Sterimol/B1: 2.29937	Sterimol/B2: 2.56728	Sterimol/B3: 3.86338
Sterimol/B4: 4.44617	Sterimol/L: 17.3455

Surface and Volume Properties
Accessible surface: 507.671	Positive charged surface: 246.918	Negative charged surface: 255.606	Volume: 271.25
Hydrophobic surface: 467.981	Hydrophilic surface: 39.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.