NCID-ZINC05011331

MMsINC code: MMs02427709

• Type: Neutral
• Formula: C₂₁H₂₄N₆O₆
• SMILES: O=C1NC(N)=CC=2NCC(=NC1=2)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H24N6O6/c1-27(10-12-9-23-15-8-16(22)26-20(31)18(15)24-12)13-4-2-11(3-5-13)19(30)25-14(21(32)33)6-7-17(28)29/h2-5,8,14,23H,6-7,9-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,31)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=134.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.459 g/mol
• logS: -3.15271
• SlogP: -0.6437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956714
• Sterimol/B1: 2.53446
• Sterimol/B2: 3.18277
• Sterimol/B3: 5.22798
• Sterimol/B4: 10.6148
• Sterimol/L: 17.4175

Surface and Volume Properties

• Accessible surface: 734.008
• Positive charged surface: 500.649
• Negative charged surface: 233.358
• Volume: 405
• Hydrophobic surface: 331.356
• Hydrophilic surface: 402.652

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0