MMsINC Database Search


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MMsINC code: MMs02332189

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

ClC(CNC(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C15H21ClN2O/c16-14(12-7-3-1-4-8-12)11-17-15(19)18-13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H2,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5304 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.60865	SlogP: 3.6939	Reactive groups: 1

Topological Properties
Globularity: 0.0376548	Sterimol/B1: 2.58822	Sterimol/B2: 3.39653	Sterimol/B3: 4.40056
Sterimol/B4: 5.22219	Sterimol/L: 17.4233

Surface and Volume Properties
Accessible surface: 541.45	Positive charged surface: 342.9	Negative charged surface: 198.55	Volume: 279.125
Hydrophobic surface: 427.975	Hydrophilic surface: 113.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.