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PEAKDALE-ZINC01500758

 MMsINC code: MMs02612066
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1)c1cccnc1
InChI:   InChI=1/C24H25N5O/c30-24(19-10-7-12-25-16-19)29-15-11-21-20(17-29)23(28-13-5-2-6-14-28)27-22(26-21)18-8-3-1-4-9-18/h1,3-4,7-10,12,16H,2,5-6,11,13-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -4.85291  SlogP: 3.99377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124031  Sterimol/B1: 3.3929  Sterimol/B2: 5.0479  Sterimol/B3: 5.39948
  Sterimol/B4: 7.09146  Sterimol/L: 16.7348 
 
 Surface and Volume Properties
  Accessible surface: 653.687  Positive charged surface: 452.505  Negative charged surface: 195.647  Volume: 392.375
  Hydrophobic surface: 586.171  Hydrophilic surface: 67.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.