NIH-ZINC04039387

MMsINC code: MMs02528345

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₅
• SMILES: O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCN(C)C)C1=O)c1ccncc1
• InChI: InChI=1/C23H28N4O5/c1-6-32-23(31)18-13(2)16(14(3)25-18)20(28)17-19(15-7-9-24-10-8-15)27(12-11-26(4)5)22(30)21(17)29/h7-10,19,25,28H,6,11-12H2,1-5H3/b20-17-/t19-/m1/s1

Potential Energy
Epot(MMFF94)=89.8803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.5 g/mol
• logS: -2.28129
• SlogP: 2.28204
• Reactive groups: 1

Topological Properties

• Globularity: 0.181367
• Sterimol/B1: 2.43107
• Sterimol/B2: 4.26284
• Sterimol/B3: 5.28572
• Sterimol/B4: 8.6508
• Sterimol/L: 17.3012

Surface and Volume Properties

• Accessible surface: 684.243
• Positive charged surface: 492.864
• Negative charged surface: 191.378
• Volume: 421.75
• Hydrophobic surface: 479.565
• Hydrophilic surface: 204.678

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1