MMsINC Database Search


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MMsINC code: MMs00500710

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NC1CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O/c17-14(16-11-6-7-11)8-5-10-9-15-13-4-2-1-3-12(10)13/h1-4,9,11,15H,5-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1148 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.31668	SlogP: 2.37907	Reactive groups: 0

Topological Properties
Globularity: 0.0485184	Sterimol/B1: 2.54689	Sterimol/B2: 3.19702	Sterimol/B3: 3.46074
Sterimol/B4: 6.81508	Sterimol/L: 15.277

Surface and Volume Properties
Accessible surface: 486.171	Positive charged surface: 304.038	Negative charged surface: 177.414	Volume: 234.125
Hydrophobic surface: 346.85	Hydrophilic surface: 139.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.