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NCID-ZINC01569405

 MMsINC code: MMs02230050
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(C(CCC)C)C(=O)CC([NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H29NO2/c1-3-10-16(2)22-19(21)15-18(17-11-6-4-7-12-17)20-13-8-5-9-14-20/h4,6-7,11-12,16,18H,3,5,8-10,13-15H2,1-2H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.64759  SlogP: 3.0139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173031  Sterimol/B1: 2.70409  Sterimol/B2: 4.82719  Sterimol/B3: 6.03551
  Sterimol/B4: 6.68535  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 605.091  Positive charged surface: 451.939  Negative charged surface: 153.151  Volume: 334
  Hydrophobic surface: 542.758  Hydrophilic surface: 62.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02230049
NCID-ZINC01569405