PUBCHEM-ZINC02602549

MMsINC code: MMs02905749

• Type: Neutral
• Formula: C₂₇H₂₆N₄O₄
• SMILES: o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1ccc(N(C)C)cc1)cccc2
• InChI: InChI=1/C27H26N4O4/c1-29(2)20-10-8-18(9-11-20)24-23(25(32)22-16-19-6-3-4-7-21(19)35-22)26(33)27(34)31(24)14-5-13-30-15-12-28-17-30/h3-4,6-12,15-17,24,33H,5,13-14H2,1-2H3/t24-/m1/s1

Potential Energy
Epot(MMFF94)=96.8336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.529 g/mol
• logS: -5.8826
• SlogP: 4.7258
• Reactive groups: 1

Topological Properties

• Globularity: 0.123412
• Sterimol/B1: 2.32551
• Sterimol/B2: 3.56005
• Sterimol/B3: 5.72291
• Sterimol/B4: 10.5421
• Sterimol/L: 19.471

Surface and Volume Properties

• Accessible surface: 758.236
• Positive charged surface: 520.728
• Negative charged surface: 232.133
• Volume: 451.25
• Hydrophobic surface: 609.334
• Hydrophilic surface: 148.902

Pharmacophoric Properties

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