PUBCHEM-ZINC04282954

MMsINC code: MMs03111191

• Type: Neutral
• Formula: C₃₄H₂₉ClN₆O₄
• SMILES: Clc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)cc1
• InChI: InChI=1/C34H29ClN6O4/c1-2-20-45-28-18-12-23(13-19-28)31-24(22-41(40-31)27-8-4-3-5-9-27)21-36-39-34(44)33(43)38-30-11-7-6-10-29(30)32(42)37-26-16-14-25(35)15-17-26/h3-19,21-22H,2,20H2,1H3,(H,37,42)(H,38,43)(H,39,44)/b36-21+

Potential Energy
Epot(MMFF94)=205.938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 621.097 g/mol
• logS: -9.59941
• SlogP: 6.3226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804164
• Sterimol/B1: 2.45239
• Sterimol/B2: 2.85326
• Sterimol/B3: 8.70848
• Sterimol/B4: 11.673
• Sterimol/L: 22.8104

Surface and Volume Properties

• Accessible surface: 960.667
• Positive charged surface: 528.396
• Negative charged surface: 432.271
• Volume: 573.75
• Hydrophobic surface: 790.758
• Hydrophilic surface: 169.909

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0