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ENAMINE-ZINC06651238

 MMsINC code: MMs01692063
Type: Neutral
Formula: C22H39N5+2
SMILES:   [NH2+](Cc1cc(n(c1C)-c1n(ncc1)C(C)C)C)CCC[NH+]1CCCCC1C
InChI:   InChI=1/C22H37N5/c1-17(2)27-22(10-12-24-27)26-19(4)15-21(20(26)5)16-23-11-8-14-25-13-7-6-9-18(25)3/h10,12,15,17-18,23H,6-9,11,13-14,16H2,1-5H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.589 g/mol  logS: -2.34122  SlogP: 2.14424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467825  Sterimol/B1: 2.32165  Sterimol/B2: 2.84716  Sterimol/B3: 6.00487
  Sterimol/B4: 6.78633  Sterimol/L: 20.6328 
 
 Surface and Volume Properties
  Accessible surface: 723.165  Positive charged surface: 570.3  Negative charged surface: 152.865  Volume: 418.75
  Hydrophobic surface: 614.103  Hydrophilic surface: 109.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01692064
ENAMINE-ZINC06651238