MMsINC Database Search


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

MMsINC code: MMs00175122

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1)C(C)C

InChI:

InChI=1/C14H18N2O2/c1-10(2)16-9-11(8-13(16)17)14(18)15-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5134 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.09521	SlogP: 1.882	Reactive groups: 0

Topological Properties
Globularity: 0.0547319	Sterimol/B1: 2.49625	Sterimol/B2: 3.86799	Sterimol/B3: 4.03295
Sterimol/B4: 4.60092	Sterimol/L: 15.7809

Surface and Volume Properties
Accessible surface: 487.119	Positive charged surface: 315.698	Negative charged surface: 171.42	Volume: 248.625
Hydrophobic surface: 384.564	Hydrophilic surface: 102.555

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

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.