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PEAKDALE-ZINC01506656

 MMsINC code: MMs02614009
Type: Neutral
Formula: C24H26N6O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCCCC2)-c2ncccc2)CC1)c1cccnc1
InChI:   InChI=1/C24H26N6O/c31-24(18-8-7-11-25-16-18)30-15-10-20-19(17-30)23(29-13-5-1-2-6-14-29)28-22(27-20)21-9-3-4-12-26-21/h3-4,7-9,11-12,16H,1-2,5-6,10,13-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -3.76534  SlogP: 3.77887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145813  Sterimol/B1: 3.69452  Sterimol/B2: 4.88885  Sterimol/B3: 5.0931
  Sterimol/B4: 7.09108  Sterimol/L: 16.721 
 
 Surface and Volume Properties
  Accessible surface: 662.033  Positive charged surface: 485.289  Negative charged surface: 176.743  Volume: 402.625
  Hydrophobic surface: 581.294  Hydrophilic surface: 80.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.