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NCID-ZINC01706395

 MMsINC code: MMs02334849
Type: Ionized
Formula: C23H34NO+
SMILES:   OC(C([NH+](CCC)CCC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C23H33NO/c1-4-14-24(15-5-2)17(3)23(25)22-16-18-10-6-7-11-19(18)20-12-8-9-13-21(20)22/h8-9,12-13,16-17,23,25H,4-7,10-11,14-15H2,1-3H3/p+1/t17-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.531 g/mol  logS: -6.16869  SlogP: 3.94084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617582  Sterimol/B1: 2.40944  Sterimol/B2: 2.5626  Sterimol/B3: 4.82428
  Sterimol/B4: 9.03423  Sterimol/L: 16.6503 
 
 Surface and Volume Properties
  Accessible surface: 629.549  Positive charged surface: 441.999  Negative charged surface: 178.123  Volume: 382.375
  Hydrophobic surface: 540.322  Hydrophilic surface: 89.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02334848
NCID-ZINC01706395