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MMsINC code: MMs01048276

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCCC)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O/c1-5-6-11-21-20(25)17-12-14(3)22-19-18(17)15(4)23-24(19)16-9-7-13(2)8-10-16/h7-10,12H,5-6,11H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.938 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -5.65542	SlogP: 3.87566	Reactive groups: 0

Topological Properties
Globularity: 0.0272512	Sterimol/B1: 2.545	Sterimol/B2: 4.25688	Sterimol/B3: 5.4328
Sterimol/B4: 5.65017	Sterimol/L: 20.6334

Surface and Volume Properties
Accessible surface: 648.492	Positive charged surface: 429.38	Negative charged surface: 213.885	Volume: 347.125
Hydrophobic surface: 579.766	Hydrophilic surface: 68.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.