NCID-ZINC01591157

MMsINC code: MMs02245906

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₇
• SMILES: O=C1N=C(NC=2NCC(N(C1=2)C=O)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O7/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)7-8-23-12-3-1-11(2-4-12)18(32)25-14(20(34)35)5-6-15(30)31/h1-4,10,13-14,23H,5-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=73.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.473 g/mol
• logS: -2.92683
• SlogP: -1.4198
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656411
• Sterimol/B1: 2.26789
• Sterimol/B2: 2.31225
• Sterimol/B3: 6.64097
• Sterimol/B4: 8.90085
• Sterimol/L: 19.6957

Surface and Volume Properties

• Accessible surface: 763.792
• Positive charged surface: 499.317
• Negative charged surface: 264.476
• Volume: 420.375
• Hydrophobic surface: 289.638
• Hydrophilic surface: 474.154

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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