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PUBCHEM-ZINC02519931

 MMsINC code: MMs02892090
Type: Neutral
Formula: C33H30N4O3
SMILES:   O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(cc1)-c1ccccc1)-c
1ccccc1
InChI:   InChI=1/C33H30N4O3/c1-2-21-39-30-19-15-27(16-20-30)33-28(23-37(36-33)29-11-7-4-8-12-29)22-34-35-32(38)24-40-31-17-13-26(14-18-31)25-9-5-3-6-10-25/h3-20,22-23H,2,21,24H2,1H3,(H,35,38)/b34-22+

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Potential Energy
Epot(MMFF94)=184.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.628 g/mol  logS: -9.1698  SlogP: 6.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820606  Sterimol/B1: 2.30353  Sterimol/B2: 2.54359  Sterimol/B3: 4.08189
  Sterimol/B4: 14.2582  Sterimol/L: 26.4451 
 
 Surface and Volume Properties
  Accessible surface: 927.201  Positive charged surface: 533.143  Negative charged surface: 382.685  Volume: 524.375
  Hydrophobic surface: 800.022  Hydrophilic surface: 127.179
 
 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.