MMsINC Database Search


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MMsINC code: MMs00277896

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C15H15ClN2O2/c1-11-8-12(16)5-6-14(11)20-10-15(19)18-9-13-4-2-3-7-17-13/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)=64.4156 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.16527	SlogP: 3.00502	Reactive groups: 0

Topological Properties
Globularity: 0.0353792	Sterimol/B1: 1.969	Sterimol/B2: 3.55648	Sterimol/B3: 3.64366
Sterimol/B4: 6.8329	Sterimol/L: 17.827

Surface and Volume Properties
Accessible surface: 548.783	Positive charged surface: 318.231	Negative charged surface: 230.552	Volume: 270.625
Hydrophobic surface: 477.764	Hydrophilic surface: 71.019

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.