IBS-ZINC03882095

MMsINC code: MMs01871647

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₇
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCCC(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)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=73.5612 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: 0.102349
• Sterimol/B1: 2.37142
• Sterimol/B2: 5.30843
• Sterimol/B3: 6.57104
• Sterimol/B4: 7.74033
• Sterimol/L: 18.259

Surface and Volume Properties

• Accessible surface: 761.943
• Positive charged surface: 496.537
• Negative charged surface: 265.406
• Volume: 422.875
• Hydrophobic surface: 298.179
• Hydrophilic surface: 463.764

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