PUBCHEM-ZINC05478997

MMsINC code: MMs03280978

• Type: Neutral
• Formula: C₂₅H₃₅N₈O₆P
• SMILES: P(OCC)(OCC)(=O)CCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(OCC)=O
• InChI: InChI=1/C25H35N8O6P/c1-5-37-24(35)19(12-13-40(36,38-6-2)39-7-3)30-23(34)16-8-10-18(11-9-16)33(4)15-17-14-28-22-20(29-17)21(26)31-25(27)32-22/h8-11,14,19H,5-7,12-13,15H2,1-4H3,(H,30,34)(H4,26,27,28,31,32)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=109.768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.579 g/mol
• logS: -4.78553
• SlogP: 1.7345
• Reactive groups: 0

Topological Properties

• Globularity: 0.0960268
• Sterimol/B1: 2.46445
• Sterimol/B2: 4.7554
• Sterimol/B3: 5.29535
• Sterimol/B4: 12.318
• Sterimol/L: 18.5812

Surface and Volume Properties

• Accessible surface: 944.221
• Positive charged surface: 675.604
• Negative charged surface: 268.617
• Volume: 524
• Hydrophobic surface: 560.198
• Hydrophilic surface: 384.023

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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