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COMGENEX-ZINC06663804

 MMsINC code: MMs01176944
Type: Neutral
Formula: C22H28N5O3+
SMILES:   O(C(=O)CC(=O)N(Cc1c(n(nc1C)C)C)Cc1[nH+]c([nH]c1)-c1ccccc1)CC
InChI:   InChI=1/C22H27N5O3/c1-5-30-21(29)11-20(28)27(14-19-15(2)25-26(4)16(19)3)13-18-12-23-22(24-18)17-9-7-6-8-10-17/h6-10,12H,5,11,13-14H2,1-4H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.18546  SlogP: 3.22014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13017  Sterimol/B1: 2.49702  Sterimol/B2: 3.92817  Sterimol/B3: 5.11024
  Sterimol/B4: 9.91885  Sterimol/L: 17.8122 
 
 Surface and Volume Properties
  Accessible surface: 729.35  Positive charged surface: 512.036  Negative charged surface: 217.314  Volume: 408.375
  Hydrophobic surface: 563.934  Hydrophilic surface: 165.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01176945
COMGENEX-ZINC06663804