MMsINC Database Search


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

MMsINC code: MMs02691429

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(NC1CC1)c1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C14H16N2O2/c17-13(15-11-5-6-11)9-1-2-10(4-3-9)14(18)16-12-7-8-12/h1-4,11-12H,5-8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3902 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.7819	SlogP: 1.471	Reactive groups: 0

Topological Properties
Globularity: 0.024598	Sterimol/B1: 2.42016	Sterimol/B2: 2.92081	Sterimol/B3: 2.94565
Sterimol/B4: 5.90142	Sterimol/L: 16.3198

Surface and Volume Properties
Accessible surface: 502.555	Positive charged surface: 302.794	Negative charged surface: 199.762	Volume: 246.625
Hydrophobic surface: 335.925	Hydrophilic surface: 166.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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.