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KEYORGANICS-ZINC04105064

 MMsINC code: MMs02122820
Type: Neutral
Formula: C34H46N+
SMILES:   [N+]1(CC(CCC1)Cc1ccc(cc1)C(C)(C)C)(Cc1ccc(cc1)C(C)(C)C)Cc1cc
ccc1
InChI:   InChI=1/C34H46N/c1-33(2,3)31-18-14-27(15-19-31)23-30-13-10-22-35(26-30,24-28-11-8-7-9-12-28)25-29-16-20-32(21-17-29)34(4,5)6/h7-9,11-12,14-21,30H,10,13,22-26H2,1-6H3/q+1/t30-,35+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=335.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.749 g/mol  logS: -9.39109  SlogP: 8.98407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099169  Sterimol/B1: 3.99078  Sterimol/B2: 4.57964  Sterimol/B3: 5.2189
  Sterimol/B4: 7.54302  Sterimol/L: 18.9458 
 
 Surface and Volume Properties
  Accessible surface: 780.919  Positive charged surface: 541.215  Negative charged surface: 239.704  Volume: 513.875
  Hydrophobic surface: 661.096  Hydrophilic surface: 119.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.