MMsINC Database Search


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MMsINC code: MMs00123460

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)NCc2cccnc2)cc1C

InChI:

InChI=1/C15H15ClN2O2/c1-11-7-13(4-5-14(11)16)20-10-15(19)18-9-12-3-2-6-17-8-12/h2-8H,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5847 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.01235	SlogP: 3.00502	Reactive groups: 0

Topological Properties
Globularity: 0.0313978	Sterimol/B1: 3.00758	Sterimol/B2: 3.41133	Sterimol/B3: 3.82007
Sterimol/B4: 5.38979	Sterimol/L: 17.8605

Surface and Volume Properties
Accessible surface: 547.039	Positive charged surface: 328.397	Negative charged surface: 218.642	Volume: 270.75
Hydrophobic surface: 466.718	Hydrophilic surface: 80.321

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.