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COMGENEX-ZINC04419852

MMsINC code: MMs01137792

Type: Ionized
Formula: C22H35N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCC1
InChI:   InChI=1/C22H34N4O3/c1-17(2)21(27)24-18-6-7-20(26-10-3-4-11-26)19(16-18)22(28)23-8-5-9-25-12-14-29-15-13-25/h6-7,16-17H,3-5,8-15H2,1-2H3,(H,23,28)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -2.99054  SlogP: 0.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489403  Sterimol/B1: 2.54114  Sterimol/B2: 2.76557  Sterimol/B3: 4.25963
  Sterimol/B4: 13.4801  Sterimol/L: 16.5904 
 
 Surface and Volume Properties
  Accessible surface: 747.45  Positive charged surface: 595.638  Negative charged surface: 151.812  Volume: 415.875
  Hydrophobic surface: 589.617  Hydrophilic surface: 157.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01137791
COMGENEX-ZINC04419852