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COMGENEX-ZINC06723153

 MMsINC code: MMs01193834
Type: Ionized
Formula: C28H38N3O+
SMILES:   O=C(NCC[NH+]1CCCC1)CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H37N3O/c1-28(2,3)22-13-11-21(12-14-22)24(19-27(32)29-15-18-31-16-7-8-17-31)25-20-30(4)26-10-6-5-9-23(25)26/h5-6,9-14,20,24H,7-8,15-19H2,1-4H3,(H,29,32)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.632 g/mol  logS: -5.74623  SlogP: 4.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882001  Sterimol/B1: 2.44847  Sterimol/B2: 3.63379  Sterimol/B3: 6.09357
  Sterimol/B4: 9.13242  Sterimol/L: 20.3139 
 
 Surface and Volume Properties
  Accessible surface: 778.609  Positive charged surface: 579.902  Negative charged surface: 197.605  Volume: 473.125
  Hydrophobic surface: 664.554  Hydrophilic surface: 114.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01193833
COMGENEX-ZINC06723153