NIH-ZINC04040071

MMsINC code: MMs02528570

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₇
• SMILES: O(C)c1c(cccc1OC)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C25H31N3O7/c1-13-17(14(2)26-19(13)25(32)35-7)21(29)18-20(15-9-8-10-16(33-5)23(15)34-6)28(12-11-27(3)4)24(31)22(18)30/h8-10,20,26,29H,11-12H2,1-7H3/b21-18-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=131.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.537 g/mol
• logS: -3.31298
• SlogP: 2.51414
• Reactive groups: 1

Topological Properties

• Globularity: 0.213366
• Sterimol/B1: 2.60499
• Sterimol/B2: 5.47814
• Sterimol/B3: 7.31306
• Sterimol/B4: 7.61648
• Sterimol/L: 16.8304

Surface and Volume Properties

• Accessible surface: 705.276
• Positive charged surface: 537.286
• Negative charged surface: 167.99
• Volume: 456.125
• Hydrophobic surface: 536.052
• Hydrophilic surface: 169.224

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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