PUBCHEM-ZINC02047302

MMsINC code: MMs02865328

• Type: Neutral
• Formula: C₃₁H₃₅N₇O₃
• SMILES: O=C1N2N(CC(=CC2C(=O)NC2CCC(CC2)c2nc([nH]c2)N)C)C(=O)N1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24+,27-/m1/s1

Potential Energy
Epot(MMFF94)=112.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.667 g/mol
• logS: -5.83127
• SlogP: 4.3695
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518131
• Sterimol/B1: 3.18847
• Sterimol/B2: 4.06798
• Sterimol/B3: 4.15796
• Sterimol/B4: 8.29889
• Sterimol/L: 23.5217

Surface and Volume Properties

• Accessible surface: 849.951
• Positive charged surface: 568.388
• Negative charged surface: 281.563
• Volume: 526.25
• Hydrophobic surface: 610.418
• Hydrophilic surface: 239.533

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0