MMsINC Database Search


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MMsINC code: MMs02171229

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)c2cc(cnc2)C#CCCCC)cc1

InChI:

InChI=1/C18H17ClN2O/c1-2-3-4-5-6-14-11-15(13-20-12-14)18(22)21-17-9-7-16(19)8-10-17/h7-13H,2-4H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3372 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.59929	SlogP: 4.52901	Reactive groups: 0

Topological Properties
Globularity: 0.0108339	Sterimol/B1: 2.698	Sterimol/B2: 2.71149	Sterimol/B3: 4.41787
Sterimol/B4: 4.54652	Sterimol/L: 21.7185

Surface and Volume Properties
Accessible surface: 608.776	Positive charged surface: 366.072	Negative charged surface: 242.704	Volume: 305.625
Hydrophobic surface: 516	Hydrophilic surface: 92.776

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.