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COMGENEX-ZINC06722240

 MMsINC code: MMs01192889
Type: Ionized
Formula: C26H34N3O+
SMILES:   O=C(NCC[NH+]1CCCC1)CC(CCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O/c1-28-20-24(23-11-5-6-12-25(23)28)22(14-13-21-9-3-2-4-10-21)19-26(30)27-15-18-29-16-7-8-17-29/h2-6,9-12,20,22H,7-8,13-19H2,1H3,(H,27,30)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.578 g/mol  logS: -4.61679  SlogP: 3.43887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918098  Sterimol/B1: 2.37644  Sterimol/B2: 2.70219  Sterimol/B3: 7.1567
  Sterimol/B4: 9.1431  Sterimol/L: 20.2765 
 
 Surface and Volume Properties
  Accessible surface: 736.684  Positive charged surface: 539.213  Negative charged surface: 197.193  Volume: 437.625
  Hydrophobic surface: 673.809  Hydrophilic surface: 62.875
 
 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:


MMs01192888
COMGENEX-ZINC06722240