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PUBCHEM-ZINC01996861

 MMsINC code: MMs02839716
Type: Neutral
Formula: C24H31N
SMILES:   N1(CCCCC1CCC1C=CC2=C(CCC=C2)Cc2c1cccc2)C
InChI:   InChI=1/C24H31N/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22/h2,4-5,8,10,12-14,20,23H,3,6-7,9,11,15-18H2,1H3/b14-13+/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.519 g/mol  logS: -5.23704  SlogP: 5.79357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047183  Sterimol/B1: 3.27368  Sterimol/B2: 3.30702  Sterimol/B3: 3.33285
  Sterimol/B4: 9.54054  Sterimol/L: 16.0644 
 
 Surface and Volume Properties
  Accessible surface: 612.509  Positive charged surface: 455.761  Negative charged surface: 155.504  Volume: 364
  Hydrophobic surface: 590.076  Hydrophilic surface: 22.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs02839717
PUBCHEM-ZINC01996861