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COMGENEX-ZINC04571489

 MMsINC code: MMs01147230
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1
InChI:   InChI=1/C25H29N5O/c1-17-10-13-29(14-11-17)24-21-16-30(15-12-23(21)26-18(2)27-24)25(31)28-22-9-5-7-19-6-3-4-8-20(19)22/h3-9,17H,10-16H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -5.70796  SlogP: 5.03109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756747  Sterimol/B1: 2.56967  Sterimol/B2: 3.71622  Sterimol/B3: 5.22086
  Sterimol/B4: 9.6743  Sterimol/L: 16.5737 
 
 Surface and Volume Properties
  Accessible surface: 702.237  Positive charged surface: 474.984  Negative charged surface: 215.933  Volume: 414.375
  Hydrophobic surface: 620.247  Hydrophilic surface: 81.99
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.