MMsINC Database Search


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MMsINC code: MMs00099165

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC1CCCCCC1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H26N2O/c22-19(21-16-9-3-1-2-4-10-16)13-7-8-15-14-20-18-12-6-5-11-17(15)18/h5-6,11-12,14,16,20H,1-4,7-10,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8354 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.95243	SlogP: 4.32957	Reactive groups: 0

Topological Properties
Globularity: 0.0750337	Sterimol/B1: 2.5297	Sterimol/B2: 3.70199	Sterimol/B3: 4.0702
Sterimol/B4: 6.94191	Sterimol/L: 17.6303

Surface and Volume Properties
Accessible surface: 590.219	Positive charged surface: 409.802	Negative charged surface: 175.697	Volume: 316
Hydrophobic surface: 504.415	Hydrophilic surface: 85.804

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.