NCID-ZINC05179643

MMsINC code: MMs02446043

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CN(C\C=C(\CCC=C(C)C)/C)C(=O)c2nc1
• InChI: InChI=1/C20H28N4O5/c1-12(2)5-4-6-13(3)7-8-23-10-22-18-15(19(23)28)21-11-24(18)20-17(27)16(26)14(9-25)29-20/h5,7,10-11,14,16-17,20,25-27H,4,6,8-9H2,1-3H3/b13-7-/t14-,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=120.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.467 g/mol
• logS: -3.51963
• SlogP: 1.3984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497363
• Sterimol/B1: 2.43107
• Sterimol/B2: 3.61884
• Sterimol/B3: 5.11443
• Sterimol/B4: 7.21118
• Sterimol/L: 19.4528

Surface and Volume Properties

• Accessible surface: 698.713
• Positive charged surface: 495.649
• Negative charged surface: 203.064
• Volume: 387.25
• Hydrophobic surface: 455.666
• Hydrophilic surface: 243.047

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1