NCID-ZINC05459749

MMsINC code: MMs02463618

• Type: Neutral
• Formula: C₂₂H₂₅N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CC#C)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C22H25N7O6/c1-2-9-29-14(11-25-18-17(29)20(33)28-22(23)27-18)10-24-13-5-3-12(4-6-13)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,14-15,24H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,25,27,28,33)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=98.2941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.485 g/mol
• logS: -3.57874
• SlogP: -1.33309
• Reactive groups: 0

Topological Properties

• Globularity: 0.143794
• Sterimol/B1: 2.23677
• Sterimol/B2: 2.79139
• Sterimol/B3: 7.81295
• Sterimol/B4: 8.38003
• Sterimol/L: 17.0309

Surface and Volume Properties

• Accessible surface: 744.69
• Positive charged surface: 487.342
• Negative charged surface: 257.347
• Volume: 426.875
• Hydrophobic surface: 320.231
• Hydrophilic surface: 424.459

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• 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