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COMGENEX-ZINC06833301

 MMsINC code: MMs01212592
Type: Neutral
Formula: C22H34N3O3+
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O3/c1-17-9-11-22(12-10-17)25(20(26)15-18-7-5-4-6-8-18)19(16-28-22)21(27)23-13-14-24(2)3/h4-8,17,19H,9-16H2,1-3H3,(H,23,27)/p+1/t17-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -3.86636  SlogP: 0.62357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15277  Sterimol/B1: 2.83872  Sterimol/B2: 5.68866  Sterimol/B3: 5.92992
  Sterimol/B4: 6.79235  Sterimol/L: 16.8558 
 
 Surface and Volume Properties
  Accessible surface: 676.076  Positive charged surface: 537.566  Negative charged surface: 138.51  Volume: 404.625
  Hydrophobic surface: 557.027  Hydrophilic surface: 119.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01212593
COMGENEX-ZINC06833301