MMsINC Database Search


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

MMsINC code: MMs00178126

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1noc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O3/c1-11-4-6-12(7-5-11)15-9-14(18-21-15)16(19)17-10-13-3-2-8-20-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5943 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.8944	SlogP: 2.55882	Reactive groups: 0

Topological Properties
Globularity: 0.0129153	Sterimol/B1: 3.00385	Sterimol/B2: 3.05558	Sterimol/B3: 3.69282
Sterimol/B4: 4.0042	Sterimol/L: 19.3334

Surface and Volume Properties
Accessible surface: 554.08	Positive charged surface: 355.195	Negative charged surface: 198.885	Volume: 278.625
Hydrophobic surface: 463.869	Hydrophilic surface: 90.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.