MMsINC Database Search


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MMsINC code: MMs00159967

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1cccnc1)CC1CCCCC1

InChI:

InChI=1/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1583 kcal/mol

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

Topological Properties
Globularity: 0.0666336	Sterimol/B1: 2.40445	Sterimol/B2: 2.5337	Sterimol/B3: 3.88769
Sterimol/B4: 4.85385	Sterimol/L: 14.5312

Surface and Volume Properties
Accessible surface: 456.548	Positive charged surface: 355.26	Negative charged surface: 101.288	Volume: 226.25
Hydrophobic surface: 405.941	Hydrophilic surface: 50.607

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.