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COMGENEX-ZINC04795456

 MMsINC code: MMs01161469
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC=C)CC#C
InChI:   InChI=1/C25H34N2O2/c1-6-14-26(19-24(28)20-29-16-7-2)18-23-9-8-15-27(23)17-21-10-12-22(13-11-21)25(3,4)5/h2,6,8-13,15,24,28H,1,14,16-20H2,3-5H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -4.86455  SlogP: 2.94831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22949  Sterimol/B1: 2.516  Sterimol/B2: 3.52033  Sterimol/B3: 6.5324
  Sterimol/B4: 11.537  Sterimol/L: 16.6475 
 
 Surface and Volume Properties
  Accessible surface: 693.263  Positive charged surface: 441.556  Negative charged surface: 251.707  Volume: 441.125
  Hydrophobic surface: 525.909  Hydrophilic surface: 167.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01161468
COMGENEX-ZINC04795456