MMsINC Database Search


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

MMsINC code: MMs02294407

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)CN1CC(CCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O2/c19-16(20)11-18-7-3-4-12(10-18)8-13-9-17-15-6-2-1-5-14(13)15/h1-2,5-6,9,12,17H,3-4,7-8,10-11H2,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2456 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.23225	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.0942051	Sterimol/B1: 2.56434	Sterimol/B2: 3.32204	Sterimol/B3: 3.89837
Sterimol/B4: 6.6807	Sterimol/L: 15.487

Surface and Volume Properties
Accessible surface: 512.519	Positive charged surface: 350.036	Negative charged surface: 158.302	Volume: 271.625
Hydrophobic surface: 376.589	Hydrophilic surface: 135.93

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.