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ENAMINE-ZINC06607303

 MMsINC code: MMs01685330
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)c1cn(nc1-c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C26H32N4O/c1-18-11-9-10-14-21(18)23-22(17-30(28-23)20-12-7-6-8-13-20)24(31)27-19-15-25(2,3)29-26(4,5)16-19/h6-14,17,19,29H,15-16H2,1-5H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -6.18218  SlogP: 4.88672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10337  Sterimol/B1: 3.49051  Sterimol/B2: 5.00066  Sterimol/B3: 5.66514
  Sterimol/B4: 9.68755  Sterimol/L: 17.0093 
 
 Surface and Volume Properties
  Accessible surface: 727.844  Positive charged surface: 444.701  Negative charged surface: 283.144  Volume: 433.125
  Hydrophobic surface: 608.567  Hydrophilic surface: 119.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01685331
ENAMINE-ZINC06607303