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PEAKDALE-ZINC01505151

 MMsINC code: MMs02613856
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCCCC2)-c2ccccc2)CC1)c1cccnc1
InChI:   InChI=1/C25H27N5O/c31-25(20-11-8-13-26-17-20)30-16-12-22-21(18-30)24(29-14-6-1-2-7-15-29)28-23(27-22)19-9-4-3-5-10-19/h3-5,8-11,13,17H,1-2,6-7,12,14-16,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.05468  SlogP: 4.38387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141922  Sterimol/B1: 3.49188  Sterimol/B2: 5.34169  Sterimol/B3: 6.00138
  Sterimol/B4: 6.02284  Sterimol/L: 16.7734 
 
 Surface and Volume Properties
  Accessible surface: 657.555  Positive charged surface: 452.288  Negative charged surface: 199.731  Volume: 408.375
  Hydrophobic surface: 596.569  Hydrophilic surface: 60.986
 
 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.