MMsINC Database Search


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MMsINC code: MMs00135362

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCCCC1

InChI:

InChI=1/C16H17ClN2O2/c17-13-11-12(18-16(20)15-5-4-10-21-15)6-7-14(13)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.141 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.52229	SlogP: 4.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0449227	Sterimol/B1: 3.0632	Sterimol/B2: 3.42524	Sterimol/B3: 3.61713
Sterimol/B4: 5.80709	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 535.667	Positive charged surface: 315.063	Negative charged surface: 220.603	Volume: 284.25
Hydrophobic surface: 472.69	Hydrophilic surface: 62.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.