NCID-ZINC01635707

MMsINC code: MMs02279397

• Type: Neutral
• Formula: C₂₂H₂₅N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1C(C)C)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C22H25N7O6/c1-10(2)13-7-11(19(32)27-15(21(34)35)5-6-16(30)31)3-4-14(13)24-8-12-9-25-18-17(26-12)20(33)29-22(23)28-18/h3-4,7,9-10,15,24H,5-6,8H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H3,23,25,28,29,33)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=91.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.485 g/mol
• logS: -3.21625
• SlogP: 1.2159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616024
• Sterimol/B1: 1.969
• Sterimol/B2: 3.44056
• Sterimol/B3: 6.73375
• Sterimol/B4: 8.98072
• Sterimol/L: 21.5171

Surface and Volume Properties

• Accessible surface: 787.546
• Positive charged surface: 501.386
• Negative charged surface: 286.16
• Volume: 425.375
• Hydrophobic surface: 306.051
• Hydrophilic surface: 481.495

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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