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AURORAFEINCHEMIE-ZINC04029151

 MMsINC code: MMs00463295
Type: Ionized
Formula: C26H42NO3+
SMILES:   O(C(=O)C)C1CC2CCC3C4CC([NH+]5CCCCC5)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/p+1/t18-,19-,20+,21-,22+,23-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.626 g/mol  logS: -5.91041  SlogP: 3.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821816  Sterimol/B1: 2.82276  Sterimol/B2: 3.66855  Sterimol/B3: 4.35394
  Sterimol/B4: 7.14162  Sterimol/L: 20.0144 
 
 Surface and Volume Properties
  Accessible surface: 681.289  Positive charged surface: 519.887  Negative charged surface: 161.401  Volume: 439.75
  Hydrophobic surface: 570.976  Hydrophilic surface: 110.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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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Parent related molecule:


MMs00463294
AURORAFEINCHEMIE-ZINC04029151