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PEAKDALE-ZINC01506108

MMsINC code: MMs02613954

Type: Neutral
Formula: C24H26N6O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCCCC2)-c2cccnc2)CC1)c1cccnc1
InChI:   InChI=1/C24H26N6O/c31-24(19-8-6-11-26-16-19)30-14-9-21-20(17-30)23(29-12-3-1-2-4-13-29)28-22(27-21)18-7-5-10-25-15-18/h5-8,10-11,15-16H,1-4,9,12-14,17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -3.79654  SlogP: 3.77887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149086  Sterimol/B1: 3.58441  Sterimol/B2: 5.05631  Sterimol/B3: 5.1448
  Sterimol/B4: 6.90158  Sterimol/L: 16.7127 
 
 Surface and Volume Properties
  Accessible surface: 648.981  Positive charged surface: 481.258  Negative charged surface: 162.187  Volume: 401.5
  Hydrophobic surface: 570.279  Hydrophilic surface: 78.702
 
 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.