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ENAMINE-ZINC05754241

 MMsINC code: MMs01637657
Type: Neutral
Formula: C24H28N4O
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=N\N1C(CCCC1C)C)-c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-18-8-7-9-19(2)28(18)25-16-21-17-27(22-10-5-4-6-11-22)26-24(21)20-12-14-23(29-3)15-13-20/h4-6,10-19H,7-9H2,1-3H3/b25-16+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.26667  SlogP: 5.1447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950988  Sterimol/B1: 2.38884  Sterimol/B2: 5.33038  Sterimol/B3: 6.44994
  Sterimol/B4: 7.52201  Sterimol/L: 16.7238 
 
 Surface and Volume Properties
  Accessible surface: 675.425  Positive charged surface: 436.522  Negative charged surface: 238.904  Volume: 401.75
  Hydrophobic surface: 592.759  Hydrophilic surface: 82.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.