MMsINC Database Search


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MMsINC code: MMs00117440

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)CC1CCCCC1

InChI:

InChI=1/C13H18N2O/c16-13(10-11-4-2-1-3-5-11)15-12-6-8-14-9-7-12/h6-9,11H,1-5,10H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1366 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -3.01202	SlogP: 2.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0400665	Sterimol/B1: 2.79886	Sterimol/B2: 3.00648	Sterimol/B3: 3.13738
Sterimol/B4: 5.28817	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 451.849	Positive charged surface: 350.949	Negative charged surface: 100.9	Volume: 229.375
Hydrophobic surface: 398.287	Hydrophilic surface: 53.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.