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ENAMINE-ZINC04867685

 MMsINC code: MMs01560132
Type: Neutral
Formula: C22H29N5
SMILES:   n1c(cc(nc1N\N=C\1/CCC/C/1=C\c1ccc(N(CC)CC)cc1)C)C
InChI:   InChI=1/C22H29N5/c1-5-27(6-2)20-12-10-18(11-13-20)15-19-8-7-9-21(19)25-26-22-23-16(3)14-17(4)24-22/h10-15H,5-9H2,1-4H3,(H,23,24,26)/b19-15+,25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.509 g/mol  logS: -4.64878  SlogP: 4.97504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408121  Sterimol/B1: 1.969  Sterimol/B2: 5.78496  Sterimol/B3: 5.87123
  Sterimol/B4: 6.17584  Sterimol/L: 19.9268 
 
 Surface and Volume Properties
  Accessible surface: 711.015  Positive charged surface: 494.007  Negative charged surface: 217.009  Volume: 385.5
  Hydrophobic surface: 590.44  Hydrophilic surface: 120.575
 
 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.