MMsINC Database Search


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MMsINC code: MMs00135722

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)CCC1CCCC1

InChI:

InChI=1/C13H18N2O/c16-13(6-5-11-3-1-2-4-11)15-12-7-9-14-10-8-12/h7-11H,1-6H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5021 kcal/mol

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

Topological Properties
Globularity: 0.0393895	Sterimol/B1: 2.54703	Sterimol/B2: 3.05398	Sterimol/B3: 3.37859
Sterimol/B4: 5.20346	Sterimol/L: 15.2442

Surface and Volume Properties
Accessible surface: 466.36	Positive charged surface: 363.272	Negative charged surface: 103.088	Volume: 228.875
Hydrophobic surface: 407.706	Hydrophilic surface: 58.654

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.