MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01736921

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N(CC(=O)N2C1CCC2)CCc1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8118 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.25429	SlogP: 1.06227	Reactive groups: 0

Topological Properties
Globularity: 0.0600928	Sterimol/B1: 3.2462	Sterimol/B2: 3.48781	Sterimol/B3: 3.57072
Sterimol/B4: 4.98151	Sterimol/L: 15.2881

Surface and Volume Properties
Accessible surface: 493.848	Positive charged surface: 331.518	Negative charged surface: 162.33	Volume: 256.5
Hydrophobic surface: 419.896	Hydrophilic surface: 73.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.