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CHEMSTAR-ZINC03154731

 MMsINC code: MMs01084574
Type: Tautomer
Formula: C29H35N3+2
SMILES:   [NH+]1(CC[NH+](CC1)CCCCn1c2c(cccc2)cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.62 g/mol  logS: -5.40397  SlogP: 3.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512821  Sterimol/B1: 2.32151  Sterimol/B2: 3.48891  Sterimol/B3: 4.87305
  Sterimol/B4: 9.56567  Sterimol/L: 20.6262 
 
 Surface and Volume Properties
  Accessible surface: 781.741  Positive charged surface: 522.553  Negative charged surface: 254.058  Volume: 468.75
  Hydrophobic surface: 734.188  Hydrophilic surface: 47.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01084573
CHEMSTAR-ZINC03154731