MMsINC Database Search


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MMsINC code: MMs02806964

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C16H17ClN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h4-6,9-10,15H,1-3,7-8H2,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6214 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.62922	SlogP: 3.69588	Reactive groups: 0

Topological Properties
Globularity: 0.115502	Sterimol/B1: 2.32529	Sterimol/B2: 3.03936	Sterimol/B3: 5.0858
Sterimol/B4: 8.04275	Sterimol/L: 14.5212

Surface and Volume Properties
Accessible surface: 533.315	Positive charged surface: 307.037	Negative charged surface: 226.278	Volume: 278.375
Hydrophobic surface: 443.861	Hydrophilic surface: 89.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.