MMsINC Database Search


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

MMsINC code: MMs01071997

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCCC)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C15H20N2O/c1-4-5-8-16-15(18)12-6-7-14-13(9-12)10(2)11(3)17-14/h6-7,9,17H,4-5,8H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0643 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.33897	SlogP: 3.31464	Reactive groups: 0

Topological Properties
Globularity: 0.0119933	Sterimol/B1: 2.37531	Sterimol/B2: 2.51409	Sterimol/B3: 4.01836
Sterimol/B4: 4.63496	Sterimol/L: 17.8235

Surface and Volume Properties
Accessible surface: 520.012	Positive charged surface: 344.221	Negative charged surface: 170.46	Volume: 259.625
Hydrophobic surface: 422.249	Hydrophilic surface: 97.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.