PUBCHEM-ZINC06050363

MMsINC code: MMs03514965

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₂
• SMILES: O=[N+]([O-])c1cc(N\N=C/C=C\C=C/C=C(\C=C\C=2C(CCCC=2C)(C)C)/C)ccc1
• InChI: InChI=1/C25H31N3O2/c1-20(15-16-24-21(2)12-10-17-25(24,3)4)11-7-5-6-8-18-26-27-22-13-9-14-23(19-22)28(29)30/h5-9,11,13-16,18-19,27H,10,12,17H2,1-4H3/b7-5-,8-6-,16-15+,20-11+,26-18-

Potential Energy
Epot(MMFF94)=177.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.542 g/mol
• logS: -9.70989
• SlogP: 7.134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302265
• Sterimol/B1: 2.38575
• Sterimol/B2: 4.81851
• Sterimol/B3: 6.11348
• Sterimol/B4: 6.55184
• Sterimol/L: 22.3877

Surface and Volume Properties

• Accessible surface: 742.909
• Positive charged surface: 419.634
• Negative charged surface: 323.274
• Volume: 421.875
• Hydrophobic surface: 584.741
• Hydrophilic surface: 158.168

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1