MMsINC Database Search


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MMsINC code: MMs01782113

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CCCC

InChI:

InChI=1/C17H22N2O/c1-4-6-11-16(20)19-17-12(3)14(5-2)18-15-10-8-7-9-13(15)17/h7-10H,4-6,11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.321 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.09071	SlogP: 4.23429	Reactive groups: 0

Topological Properties
Globularity: 0.0593673	Sterimol/B1: 2.54182	Sterimol/B2: 3.87579	Sterimol/B3: 5.70039
Sterimol/B4: 6.39644	Sterimol/L: 15.5105

Surface and Volume Properties
Accessible surface: 548.563	Positive charged surface: 359.722	Negative charged surface: 182.586	Volume: 284.875
Hydrophobic surface: 454.709	Hydrophilic surface: 93.854

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.