NCID-ZINC00597948

MMsINC code: MMs02217479

• Type: Neutral
• Formula: C₂₈H₃₄N₄O₄
• SMILES: O=C1NC(Cc2c3c([nH]c2)c(ccc3N(C)C1C(C)C)C(C(O)CO)c1c2c([nH]c1)cccc2)CO
• InChI: InChI=1/C28H34N4O4/c1-15(2)27-28(36)31-17(13-33)10-16-11-30-26-19(8-9-22(24(16)26)32(27)3)25(23(35)14-34)20-12-29-21-7-5-4-6-18(20)21/h4-9,11-12,15,17,23,25,27,29-30,33-35H,10,13-14H2,1-3H3,(H,31,36)/t17-,23+,25-,27-/m0/s1

Potential Energy
Epot(MMFF94)=236.08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.604 g/mol
• logS: -4.04915
• SlogP: 2.62827
• Reactive groups: 0

Topological Properties

• Globularity: 0.180079
• Sterimol/B1: 2.76306
• Sterimol/B2: 4.99601
• Sterimol/B3: 5.35815
• Sterimol/B4: 7.22345
• Sterimol/L: 15.3362

Surface and Volume Properties

• Accessible surface: 728.888
• Positive charged surface: 496.856
• Negative charged surface: 227.402
• Volume: 470.625
• Hydrophobic surface: 466.058
• Hydrophilic surface: 262.83

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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