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PUBCHEM-ZINC00591953

 MMsINC code: MMs02711155
Type: Neutral
Formula: C28H28N4O2
SMILES:   O=C1NC(=O)C(=C1c1c2n(CCC(C2)CN(C)C)c2c1cccc2)c1c2c(n(c1)C)cc
cc2
InChI:   InChI=1/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.558 g/mol  logS: -5.24066  SlogP: 4.44977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237936  Sterimol/B1: 2.4094  Sterimol/B2: 2.48919  Sterimol/B3: 8.35332
  Sterimol/B4: 10.25  Sterimol/L: 16.965 
 
 Surface and Volume Properties
  Accessible surface: 725.338  Positive charged surface: 503.854  Negative charged surface: 216.363  Volume: 446.875
  Hydrophobic surface: 596.887  Hydrophilic surface: 128.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02711156
PUBCHEM-ZINC00591953