MMsINC Database Search


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MMsINC code: MMs02872676

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)NCCCC)cc1

InChI:

InChI=1/C13H18N2O2/c1-3-4-9-14-13(17)15-12-7-5-11(6-8-12)10(2)16/h5-8H,3-4,9H2,1-2H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1677 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.78466	SlogP: 2.8108	Reactive groups: 0

Topological Properties
Globularity: 0.016002	Sterimol/B1: 2.67167	Sterimol/B2: 2.90037	Sterimol/B3: 3.83949
Sterimol/B4: 3.91682	Sterimol/L: 18.2115

Surface and Volume Properties
Accessible surface: 498.955	Positive charged surface: 335.995	Negative charged surface: 162.961	Volume: 239.125
Hydrophobic surface: 368.817	Hydrophilic surface: 130.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.