MMsINC Database Search


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MMsINC code: MMs02627503

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H13ClN2O/c1-10-6-7-16-13(8-10)17-14(18)9-11-2-4-12(15)5-3-11/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9476 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.67767	SlogP: 3.22459	Reactive groups: 0

Topological Properties
Globularity: 0.0580305	Sterimol/B1: 3.27017	Sterimol/B2: 3.5483	Sterimol/B3: 3.69022
Sterimol/B4: 4.8845	Sterimol/L: 16.5863

Surface and Volume Properties
Accessible surface: 493.435	Positive charged surface: 287.071	Negative charged surface: 206.364	Volume: 244.375
Hydrophobic surface: 438.615	Hydrophilic surface: 54.82

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.