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COMGENEX-ZINC04910799

 MMsINC code: MMs01167325
Type: Ionized
Formula: C24H39N5O2+2
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C([NH+]1CCN(CC1)C(=O)CCCCC[NH3+])CC
InChI:   InChI=1/C24H37N5O2/c1-3-14-29-23(26-20-11-8-7-10-19(20)24(29)31)21(4-2)27-15-17-28(18-16-27)22(30)12-6-5-9-13-25/h7-8,10-11,21H,3-6,9,12-18,25H2,1-2H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.609 g/mol  logS: -3.38654  SlogP: 0.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587781  Sterimol/B1: 2.09524  Sterimol/B2: 2.60241  Sterimol/B3: 6.87343
  Sterimol/B4: 10.9016  Sterimol/L: 20.9347 
 
 Surface and Volume Properties
  Accessible surface: 780.673  Positive charged surface: 605.819  Negative charged surface: 174.853  Volume: 452.125
  Hydrophobic surface: 583.133  Hydrophilic surface: 197.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01167324
COMGENEX-ZINC04910799