MMsINC Database Search


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MMsINC code: MMs02768781

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1183 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.15265	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0342999	Sterimol/B1: 3.51221	Sterimol/B2: 3.7166	Sterimol/B3: 3.93784
Sterimol/B4: 5.44759	Sterimol/L: 17.5188

Surface and Volume Properties
Accessible surface: 541.389	Positive charged surface: 329.763	Negative charged surface: 211.626	Volume: 272.375
Hydrophobic surface: 452.943	Hydrophilic surface: 88.446

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.