PUBCHEM-ZINC00905832

MMsINC code: MMs02742570

• Type: Neutral
• Formula: C₂₉H₃₀ClN₇O₂
• SMILES: Clc1ccccc1CN(C(C(=O)NC1CCCCC1)c1ncccc1)C(=O)Cn1nc(nn1)-c1ccccc1
• InChI: InChI=1/C29H30ClN7O2/c30-24-16-8-7-13-22(24)19-36(26(38)20-37-34-28(33-35-37)21-11-3-1-4-12-21)27(25-17-9-10-18-31-25)29(39)32-23-14-5-2-6-15-23/h1,3-4,7-13,16-18,23,27H,2,5-6,14-15,19-20H2,(H,32,39)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=173.224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.059 g/mol
• logS: -6.79029
• SlogP: 5.2358
• Reactive groups: 0

Topological Properties

• Globularity: 0.131761
• Sterimol/B1: 3.18241
• Sterimol/B2: 4.93796
• Sterimol/B3: 6.53176
• Sterimol/B4: 7.29311
• Sterimol/L: 20.9253

Surface and Volume Properties

• Accessible surface: 801.317
• Positive charged surface: 479.867
• Negative charged surface: 321.45
• Volume: 502.25
• Hydrophobic surface: 704.359
• Hydrophilic surface: 96.958

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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