MMsINC Database Search


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MMsINC code: MMs00281996

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-2-8-20-13-5-3-4-11(9-13)15(19)18-14-7-6-12(16)10-17-14/h3-7,9-10H,2,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7941 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.72164	SlogP: 3.7761	Reactive groups: 0

Topological Properties
Globularity: 0.00657352	Sterimol/B1: 2.38876	Sterimol/B2: 2.43188	Sterimol/B3: 3.85051
Sterimol/B4: 5.34767	Sterimol/L: 19.3127

Surface and Volume Properties
Accessible surface: 546.334	Positive charged surface: 316.373	Negative charged surface: 229.96	Volume: 271.375
Hydrophobic surface: 461.506	Hydrophilic surface: 84.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.