MMsINC Database Search


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

MMsINC code: MMs00610330

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1C)C

InChI:

InChI=1/C13H20N2O/c1-5-15(6-2)12-7-8-13(10(3)9-12)14-11(4)16/h7-9H,5-6H2,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.422 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.33663	SlogP: 2.79962	Reactive groups: 0

Topological Properties
Globularity: 0.0737024	Sterimol/B1: 2.31696	Sterimol/B2: 2.42181	Sterimol/B3: 4.34345
Sterimol/B4: 6.83508	Sterimol/L: 13.0077

Surface and Volume Properties
Accessible surface: 473.528	Positive charged surface: 320.761	Negative charged surface: 152.767	Volume: 239.625
Hydrophobic surface: 370.017	Hydrophilic surface: 103.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.