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ENAMINE-ZINC02236734

 MMsINC code: MMs01248803
Type: Neutral
Formula: C23H33N5O
SMILES:   O=C(NCCCCCC)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C23H33N5O/c1-3-5-7-11-15-25-23(29)19-20-22(27-18-14-10-9-13-17(18)26-20)28(21(19)24)16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16,24H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -6.87396  SlogP: 5.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790576  Sterimol/B1: 2.51354  Sterimol/B2: 4.4061  Sterimol/B3: 6.26253
  Sterimol/B4: 10.7569  Sterimol/L: 20.5644 
 
 Surface and Volume Properties
  Accessible surface: 778.556  Positive charged surface: 566.234  Negative charged surface: 212.322  Volume: 416.375
  Hydrophobic surface: 606.156  Hydrophilic surface: 172.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.