MMsINC Database Search


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

MMsINC code: MMs01203991

Type: Ionized
Formula: C₁₅H₁₇N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1CCC)-c1ccccc1C)C

InChI:

InChI=1/C15H18N2O2/c1-4-7-12-14(15(18)19)11(3)17(16-12)13-9-6-5-8-10(13)2/h5-6,8-9H,4,7H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0606 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -3.27288	SlogP: 1.80511	Reactive groups: 0

Topological Properties
Globularity: 0.100097	Sterimol/B1: 2.55589	Sterimol/B2: 3.04808	Sterimol/B3: 4.37236
Sterimol/B4: 6.98708	Sterimol/L: 14.0425

Surface and Volume Properties
Accessible surface: 492.448	Positive charged surface: 294.875	Negative charged surface: 197.573	Volume: 261.25
Hydrophobic surface: 390.019	Hydrophilic surface: 102.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01203990
COMGENEX-ZINC06771024