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COMGENEX-ZINC04926555

 MMsINC code: MMs01170103
Type: Neutral
Formula: C23H31N5O
SMILES:   O=C(NCCCC)N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C23H31N5O/c1-2-3-13-24-23(29)28-16-12-20-19(17-28)22(27-14-8-5-9-15-27)26-21(25-20)18-10-6-4-7-11-18/h4,6-7,10-11H,2-3,5,8-9,12-17H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -5.22857  SlogP: 4.26807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106602  Sterimol/B1: 2.26427  Sterimol/B2: 6.07266  Sterimol/B3: 6.10008
  Sterimol/B4: 6.35884  Sterimol/L: 19.3464 
 
 Surface and Volume Properties
  Accessible surface: 716.295  Positive charged surface: 522.865  Negative charged surface: 187.874  Volume: 401.75
  Hydrophobic surface: 627.11  Hydrophilic surface: 89.185
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.