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ENAMINE-ZINC03528556

 MMsINC code: MMs01492528
Type: Neutral
Formula: C26H26N4O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)Cc1c2c(ccc1)cccc2)CCOC
InChI:   InChI=1/C26H26N4O4/c1-34-15-14-29(22(31)16-20-12-7-11-19-10-5-6-13-21(19)20)23-24(27)30(26(33)28-25(23)32)17-18-8-3-2-4-9-18/h2-13H,14-17,27H2,1H3,(H,28,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.518 g/mol  logS: -6.1031  SlogP: 3.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151508  Sterimol/B1: 2.12751  Sterimol/B2: 3.73114  Sterimol/B3: 4.37886
  Sterimol/B4: 11.817  Sterimol/L: 15.1137 
 
 Surface and Volume Properties
  Accessible surface: 716.844  Positive charged surface: 447.885  Negative charged surface: 260.12  Volume: 433.25
  Hydrophobic surface: 579.556  Hydrophilic surface: 137.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.