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COMGENEX-ZINC06683435

 MMsINC code: MMs01181602
Type: Neutral
Formula: C22H33N2O3+
SMILES:   O1CC[NH+](CC1)CCN(CC1CCC=CC1)C(=O)C(OC)c1ccccc1
InChI:   InChI=1/C22H32N2O3/c1-26-21(20-10-6-3-7-11-20)22(25)24(18-19-8-4-2-5-9-19)13-12-23-14-16-27-17-15-23/h2-4,6-7,10-11,19,21H,5,8-9,12-18H2,1H3/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.517 g/mol  logS: -2.74269  SlogP: 1.5696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234519  Sterimol/B1: 2.35253  Sterimol/B2: 3.79373  Sterimol/B3: 7.47242
  Sterimol/B4: 9.39632  Sterimol/L: 15.4015 
 
 Surface and Volume Properties
  Accessible surface: 663.598  Positive charged surface: 507.989  Negative charged surface: 155.609  Volume: 397.125
  Hydrophobic surface: 576.326  Hydrophilic surface: 87.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01181603
COMGENEX-ZINC06683435