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COMGENEX-ZINC06663753

 MMsINC code: MMs01176890
Type: Neutral
Formula: C22H35N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(NC(=O)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C22H34N4O3/c1-17-6-10-26(11-7-17)21-5-4-19(24-18(2)27)16-20(21)22(28)23-8-3-9-25-12-14-29-15-13-25/h4-5,16-17H,3,6-15H2,1-2H3,(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)=87.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -3.30399  SlogP: 0.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084374  Sterimol/B1: 2.16871  Sterimol/B2: 3.29456  Sterimol/B3: 4.76003
  Sterimol/B4: 13.5365  Sterimol/L: 16.9083 
 
 Surface and Volume Properties
  Accessible surface: 723.116  Positive charged surface: 580.369  Negative charged surface: 142.747  Volume: 416.625
  Hydrophobic surface: 574.2  Hydrophilic surface: 148.916
 
 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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Ions/Tautomers related molecules


MMs01176891
COMGENEX-ZINC06663753