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CHEMDIV-ZINC02907741

 MMsINC code: MMs00888753
Type: Ionized
Formula: C24H34NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C24H33NO2/c1-3-16-24(26,21-12-14-22(27-2)15-13-21)23(20-10-6-4-7-11-20)19-25-17-8-5-9-18-25/h4,6-7,10-15,23,26H,3,5,8-9,16-19H2,1-2H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.58206  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178209  Sterimol/B1: 2.0734  Sterimol/B2: 4.44074  Sterimol/B3: 4.99049
  Sterimol/B4: 11.0743  Sterimol/L: 16.581 
 
 Surface and Volume Properties
  Accessible surface: 668.286  Positive charged surface: 513.77  Negative charged surface: 154.515  Volume: 404.875
  Hydrophobic surface: 608.624  Hydrophilic surface: 59.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00888752
CHEMDIV-ZINC02907741