MMsINC Database Search


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MMsINC code: MMs02671238

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

Oc1cc(NC(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C13H18N2O2/c16-12-8-4-7-11(9-12)15-13(17)14-10-5-2-1-3-6-10/h4,7-10,16H,1-3,5-6H2,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4429 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.53738	SlogP: 2.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0752395	Sterimol/B1: 2.55139	Sterimol/B2: 3.42405	Sterimol/B3: 4.327
Sterimol/B4: 5.28642	Sterimol/L: 15.1695

Surface and Volume Properties
Accessible surface: 475.839	Positive charged surface: 337.063	Negative charged surface: 138.777	Volume: 233.75
Hydrophobic surface: 368.762	Hydrophilic surface: 107.077

Pharmacophoric Properties
Hydrogen bond donors: 3	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.