MMsINC Database Search


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

MMsINC code: MMs01932767

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)C(C)C)C

InChI:

InChI=1/C15H18N2O2/c1-10(2)15(19)17(3)9-11-8-14(18)16-13-7-5-4-6-12(11)13/h4-8,10H,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.253 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.70226	SlogP: 2.1365	Reactive groups: 0

Topological Properties
Globularity: 0.0931973	Sterimol/B1: 2.25316	Sterimol/B2: 4.53693	Sterimol/B3: 4.6144
Sterimol/B4: 5.83896	Sterimol/L: 13.1013

Surface and Volume Properties
Accessible surface: 473.583	Positive charged surface: 304.098	Negative charged surface: 169.485	Volume: 254.25
Hydrophobic surface: 335.447	Hydrophilic surface: 138.136

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