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COMGENEX-ZINC04796348

 MMsINC code: MMs01161918
Type: Ionized
Formula: C22H28N5O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1n(nc(c1)-c1n(ccc1)C)C
InChI:   InChI=1/C22H27N5O/c1-25-12-6-9-20(25)19-15-21(26(2)24-19)22(28)23-18-10-13-27(14-11-18)16-17-7-4-3-5-8-17/h3-9,12,15,18H,10-11,13-14,16H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -2.90897  SlogP: 2.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668911  Sterimol/B1: 2.49177  Sterimol/B2: 3.63721  Sterimol/B3: 4.99976
  Sterimol/B4: 8.47674  Sterimol/L: 19.6831 
 
 Surface and Volume Properties
  Accessible surface: 694.473  Positive charged surface: 490.987  Negative charged surface: 203.486  Volume: 389.75
  Hydrophobic surface: 598.807  Hydrophilic surface: 95.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01161917
COMGENEX-ZINC04796348