MMsINC Database Search


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

MMsINC code: MMs00006482

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1Nc2c(ccc(N(C)C)c2)C(=C1)C

InChI:

InChI=1/C12H14N2O/c1-8-6-12(15)13-11-7-9(14(2)3)4-5-10(8)11/h4-7H,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0751 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.473	SlogP: 2.108	Reactive groups: 0

Topological Properties
Globularity: 0.0198842	Sterimol/B1: 2.21261	Sterimol/B2: 2.3609	Sterimol/B3: 2.48749
Sterimol/B4: 6.50288	Sterimol/L: 12.0813

Surface and Volume Properties
Accessible surface: 408.938	Positive charged surface: 286.512	Negative charged surface: 122.425	Volume: 205.25
Hydrophobic surface: 336.763	Hydrophilic surface: 72.175

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.