NCID-ZINC05741583

MMsINC code: MMs02492896

• Type: Neutral
• Formula: C₂₄H₃₁Cl₂N₇O₆
• SMILES: ClCCN(CCCl)c1ccc(NC(=O)C(Nc2c([N+](=O)[O-])c(ccc2[N+](=O)[O-])C(=O)NCCN(C)C)C)cc1
• InChI: InChI=1/C24H31Cl2N7O6/c1-16(23(34)29-17-4-6-18(7-5-17)31(13-10-25)14-11-26)28-21-20(32(36)37)9-8-19(22(21)33(38)39)24(35)27-12-15-30(2)3/h4-9,16,28H,10-15H2,1-3H3,(H,27,35)(H,29,34)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=245.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.461 g/mol
• logS: -6.58743
• SlogP: 3.5175
• Reactive groups: 1

Topological Properties

• Globularity: 0.0250019
• Sterimol/B1: 2.39705
• Sterimol/B2: 4.82407
• Sterimol/B3: 5.46621
• Sterimol/B4: 9.747
• Sterimol/L: 24.7545

Surface and Volume Properties

• Accessible surface: 892.017
• Positive charged surface: 488.752
• Negative charged surface: 403.264
• Volume: 512
• Hydrophobic surface: 523.925
• Hydrophilic surface: 368.092

Pharmacophoric Properties

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