MMsINC Database Search


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MMsINC code: MMs00825510

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NC1CCCCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H22N2O/c21-18(19-15-9-4-2-1-3-5-10-15)17-13-12-14-8-6-7-11-16(14)20-17/h6-8,11-13,15H,1-5,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.189 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.77405	SlogP: 4.0775	Reactive groups: 0

Topological Properties
Globularity: 0.0622076	Sterimol/B1: 3.54919	Sterimol/B2: 3.78352	Sterimol/B3: 3.99714
Sterimol/B4: 5.06203	Sterimol/L: 16.2286

Surface and Volume Properties
Accessible surface: 532.515	Positive charged surface: 339.314	Negative charged surface: 187.666	Volume: 289.25
Hydrophobic surface: 475.98	Hydrophilic surface: 56.535

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.