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COMGENEX-ZINC04569022

 MMsINC code: MMs01146965
Type: Ionized
Formula: C26H38N5O+
SMILES:   O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C
InChI:   InChI=1/C26H37N5O/c1-7-30(8-2)16-9-11-21(5)27-26(32)25-18-22(23-12-10-15-29(23)6)28-31(25)24-17-19(3)13-14-20(24)4/h10,12-15,17-18,21H,7-9,11,16H2,1-6H3,(H,27,32)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.624 g/mol  logS: -4.43211  SlogP: 3.67704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273613  Sterimol/B1: 3.04672  Sterimol/B2: 4.67714  Sterimol/B3: 7.58005
  Sterimol/B4: 9.05376  Sterimol/L: 16.2746 
 
 Surface and Volume Properties
  Accessible surface: 785.348  Positive charged surface: 534.758  Negative charged surface: 250.591  Volume: 472.875
  Hydrophobic surface: 650.252  Hydrophilic surface: 135.096
 
 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:


MMs01146964
COMGENEX-ZINC04569022