MMsINC Database Search


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MMsINC code: MMs00178084

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)c1noc(c1)-c1ccccc1

InChI:

InChI=1/C15H16N2O3/c18-15(16-10-12-7-4-8-19-12)13-9-14(20-17-13)11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0478 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.42048	SlogP: 2.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0144929	Sterimol/B1: 3.00449	Sterimol/B2: 3.05849	Sterimol/B3: 3.64869
Sterimol/B4: 4.06625	Sterimol/L: 18.4216

Surface and Volume Properties
Accessible surface: 531.579	Positive charged surface: 333.835	Negative charged surface: 197.744	Volume: 261
Hydrophobic surface: 439.532	Hydrophilic surface: 92.047

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

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Ions/Tautomers related molecules: no related molecules available.