MMsINC Database Search


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MMsINC code: MMs02625713

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C1Nc2c(cc(N3CCCCC3)cc2)C=C1

InChI:

InChI=1/C14H16N2O/c17-14-7-4-11-10-12(5-6-13(11)15-14)16-8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1791 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.89675	SlogP: 2.6422	Reactive groups: 0

Topological Properties
Globularity: 0.0364402	Sterimol/B1: 2.50483	Sterimol/B2: 2.82615	Sterimol/B3: 3.31278
Sterimol/B4: 5.88828	Sterimol/L: 14.542

Surface and Volume Properties
Accessible surface: 437.762	Positive charged surface: 296.705	Negative charged surface: 141.058	Volume: 227.25
Hydrophobic surface: 354.298	Hydrophilic surface: 83.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.