NCID-ZINC05053164

MMsINC code: MMs02434459

• Type: Neutral
• Formula: C₂₉H₃₅N₇O₇
• SMILES: O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(NC(=O)C)cc3NC(=O)C)nc2)C)cc1)CCC(OCC)=O)CC
• InChI: InChI=1/C29H35N7O7/c1-6-42-25(39)13-12-22(29(41)43-7-2)34-28(40)19-8-10-21(11-9-19)36(5)16-20-15-30-27-26(33-20)23(31-17(3)37)14-24(35-27)32-18(4)38/h8-11,14-15,22H,6-7,12-13,16H2,1-5H3,(H,34,40)(H2,30,31,32,35,37,38)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=160.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.641 g/mol
• logS: -5.41453
• SlogP: 2.8492
• Reactive groups: 1

Topological Properties

• Globularity: 0.161524
• Sterimol/B1: 2.42241
• Sterimol/B2: 3.78898
• Sterimol/B3: 9.34773
• Sterimol/B4: 10.8369
• Sterimol/L: 22.1585

Surface and Volume Properties

• Accessible surface: 953.679
• Positive charged surface: 661.078
• Negative charged surface: 292.601
• Volume: 556.625
• Hydrophobic surface: 659.911
• Hydrophilic surface: 293.768

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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