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NCID-ZINC04416732

 MMsINC code: MMs02386478
Type: Ionized
Formula: C33H50NO+
SMILES:   OC(C([NH+](CCCCCC)CCCCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)
C
InChI:   InChI=1/C33H49NO/c1-7-9-11-13-19-34(20-14-12-10-8-2)26(6)33(35)29-21-25(5)30-17-16-28-22-27(24(3)4)15-18-31(28)32(30)23-29/h15-18,21-24,26,33,35H,7-14,19-20H2,1-6H3/p+1/t26-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.769 g/mol  logS: -11.2399  SlogP: 7.98772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628566  Sterimol/B1: 2.23677  Sterimol/B2: 3.79882  Sterimol/B3: 5.01478
  Sterimol/B4: 12.6669  Sterimol/L: 23.0214 
 
 Surface and Volume Properties
  Accessible surface: 891.858  Positive charged surface: 640.935  Negative charged surface: 227.59  Volume: 548.75
  Hydrophobic surface: 763.48  Hydrophilic surface: 128.378
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02386477
NCID-ZINC04416732