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ENAMINE-ZINC04925007

 MMsINC code: MMs01564981
Type: Neutral
Formula: C24H22N4O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C24H22N4O2/c1-30-21-11-9-18(10-12-21)13-15-26-24(29)22-17-28(20-7-3-2-4-8-20)27-23(22)19-6-5-14-25-16-19/h2-12,14,16-17H,13,15H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.70171  SlogP: 3.91537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316664  Sterimol/B1: 2.51233  Sterimol/B2: 4.81373  Sterimol/B3: 6.45619
  Sterimol/B4: 8.20646  Sterimol/L: 20.99 
 
 Surface and Volume Properties
  Accessible surface: 725.344  Positive charged surface: 451.851  Negative charged surface: 273.493  Volume: 389.625
  Hydrophobic surface: 637.42  Hydrophilic surface: 87.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.