PUBCHEM-ZINC06350148

MMsINC code: MMs03680150

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄
• SMILES: o1cc(nc1C1CCCNC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
• InChI: InChI=1/C22H26N4O4/c1-2-29-22(28)18(10-15-12-24-17-8-4-3-7-16(15)17)25-20(27)19-13-30-21(26-19)14-6-5-9-23-11-14/h3-4,7-8,12-14,18,23-24H,2,5-6,9-11H2,1H3,(H,25,27)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=66.8021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.474 g/mol
• logS: -3.41384
• SlogP: 2.52707
• Reactive groups: 0

Topological Properties

• Globularity: 0.070742
• Sterimol/B1: 2.4328
• Sterimol/B2: 2.85425
• Sterimol/B3: 5.3638
• Sterimol/B4: 9.78066
• Sterimol/L: 18.175

Surface and Volume Properties

• Accessible surface: 687.007
• Positive charged surface: 467.787
• Negative charged surface: 216.318
• Volume: 391.25
• Hydrophobic surface: 517.224
• Hydrophilic surface: 169.783

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1