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CHEMDIV-ZINC06808879

 MMsINC code: MMs01036394
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NCCCc1ccccc1)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C26H28N4O/c1-18-23(17-24(31)27-16-10-13-21-11-6-4-7-12-21)20(3)30-26(28-18)25(19(2)29-30)22-14-8-5-9-15-22/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.05175  SlogP: 5.33459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418519  Sterimol/B1: 2.40038  Sterimol/B2: 2.46191  Sterimol/B3: 5.72369
  Sterimol/B4: 7.28029  Sterimol/L: 22.715 
 
 Surface and Volume Properties
  Accessible surface: 765.243  Positive charged surface: 474.211  Negative charged surface: 291.032  Volume: 425.375
  Hydrophobic surface: 707.852  Hydrophilic surface: 57.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.