NCID-ZINC05386888

MMsINC code: MMs02457869

• Type: Neutral
• Formula: C₂₁H₂₅N₇O₇
• SMILES: O=C1NC(=NC=2NCC(NC1=2)CN(C(=O)C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H25N7O7/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31/h2-5,12,14,24H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,22,23,26,27,33)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=100.576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.473 g/mol
• logS: -2.83614
• SlogP: -1.7377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749708
• Sterimol/B1: 2.1217
• Sterimol/B2: 3.2167
• Sterimol/B3: 5.64312
• Sterimol/B4: 8.74269
• Sterimol/L: 20.3414

Surface and Volume Properties

• Accessible surface: 739.39
• Positive charged surface: 490.846
• Negative charged surface: 248.543
• Volume: 422.875
• Hydrophobic surface: 296.026
• Hydrophilic surface: 443.364

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