MMsINC Database Search


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MMsINC code: MMs00091875

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(N)c1c2[nH]c3CCCCc3c2ccc1

InChI:

InChI=1/C13H14N2O/c14-13(16)10-6-3-5-9-8-4-1-2-7-11(8)15-12(9)10/h3,5-6,15H,1-2,4,7H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0237 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.01571	SlogP: 2.14554	Reactive groups: 0

Topological Properties
Globularity: 0.0293607	Sterimol/B1: 2.44975	Sterimol/B2: 2.89477	Sterimol/B3: 3.00433
Sterimol/B4: 6.46585	Sterimol/L: 12.5304

Surface and Volume Properties
Accessible surface: 414.814	Positive charged surface: 286.504	Negative charged surface: 121.925	Volume: 209.75
Hydrophobic surface: 300.06	Hydrophilic surface: 114.754

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.