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PUBCHEM-ZINC02520102

 MMsINC code: MMs02892228
Type: Neutral
Formula: C31H34N4O3
SMILES:   O(CC(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1)c1cc(ccc1C(C
)C)C
InChI:   InChI=1/C31H34N4O3/c1-5-17-37-27-14-12-24(13-15-27)31-25(20-35(34-31)26-9-7-6-8-10-26)19-32-33-30(36)21-38-29-18-23(4)11-16-28(29)22(2)3/h6-16,18-20,22H,5,17,21H2,1-4H3,(H,33,36)/b32-19+

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Potential Energy
Epot(MMFF94)=163.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.638 g/mol  logS: -8.40825  SlogP: 6.28902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206754  Sterimol/B1: 2.16572  Sterimol/B2: 3.03579  Sterimol/B3: 4.21032
  Sterimol/B4: 14.256  Sterimol/L: 22.3698 
 
 Surface and Volume Properties
  Accessible surface: 905.539  Positive charged surface: 583.141  Negative charged surface: 322.399  Volume: 518.125
  Hydrophobic surface: 746.671  Hydrophilic surface: 158.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.