MMsINC Database Search


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MMsINC code: MMs02677857

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)Nc1ccccc1

InChI:

InChI=1/C14H13ClN2O/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1105 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.93038	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0436752	Sterimol/B1: 3.3107	Sterimol/B2: 3.36978	Sterimol/B3: 3.51164
Sterimol/B4: 4.01512	Sterimol/L: 17.4041

Surface and Volume Properties
Accessible surface: 498.916	Positive charged surface: 260.43	Negative charged surface: 238.486	Volume: 244.625
Hydrophobic surface: 427.798	Hydrophilic surface: 71.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.