MMsINC Database Search


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MMsINC code: MMs00095731

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NC1CCCCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O/c20-17(19-14-7-3-1-2-4-8-14)11-13-12-18-16-10-6-5-9-15(13)16/h5-6,9-10,12,14,18H,1-4,7-8,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2563 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.86874	SlogP: 3.54937	Reactive groups: 0

Topological Properties
Globularity: 0.108696	Sterimol/B1: 2.56281	Sterimol/B2: 3.78051	Sterimol/B3: 4.06986
Sterimol/B4: 6.7749	Sterimol/L: 15.1119

Surface and Volume Properties
Accessible surface: 529.846	Positive charged surface: 360.821	Negative charged surface: 165.415	Volume: 281.5
Hydrophobic surface: 451.07	Hydrophilic surface: 78.776

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.