ENAMINE-ZINC06638299

MMsINC code: MMs01688373

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₃+2
• SMILES: O=C(Nc1cc([N+](=O)[O-])ccc1)C([NH+]1CC[NH+](CC1)C\C=C\c1ccccc1)C
• InChI: InChI=1/C22H26N4O3/c1-18(22(27)23-20-10-5-11-21(17-20)26(28)29)25-15-13-24(14-16-25)12-6-9-19-7-3-2-4-8-19/h2-11,17-18H,12-16H2,1H3,(H,23,27)/p+2/b9-6+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=140.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.491 g/mol
• logS: -4.87397
• SlogP: 0.4186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624172
• Sterimol/B1: 2.59818
• Sterimol/B2: 3.51397
• Sterimol/B3: 5.65235
• Sterimol/B4: 6.48842
• Sterimol/L: 22.0399

Surface and Volume Properties

• Accessible surface: 711.236
• Positive charged surface: 437.7
• Negative charged surface: 273.536
• Volume: 399
• Hydrophobic surface: 539.408
• Hydrophilic surface: 171.828

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

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