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COMGENEX-ZINC04573785

 MMsINC code: MMs01148424
Type: Ionized
Formula: C28H35N2O2+
SMILES:   O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1)C
InChI:   InChI=1/C28H34N2O2/c1-22-11-6-7-12-23(22)19-29-18-10-16-26(29)21-30(25-14-4-3-5-15-25)20-24-13-8-9-17-27(24)28(31)32-2/h6-13,16-18,25H,3-5,14-15,19-21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.6 g/mol  logS: -5.58468  SlogP: 5.34842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240394  Sterimol/B1: 4.21802  Sterimol/B2: 4.89893  Sterimol/B3: 5.6513
  Sterimol/B4: 8.11289  Sterimol/L: 15.9975 
 
 Surface and Volume Properties
  Accessible surface: 689.695  Positive charged surface: 484.375  Negative charged surface: 205.32  Volume: 459.125
  Hydrophobic surface: 664.211  Hydrophilic surface: 25.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01148423
COMGENEX-ZINC04573785