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CHEMBRIDGE-ZINC04977775

 MMsINC code: MMs00816677
Type: Tautomer
Formula: C21H27N
SMILES:   N1(CCC(CC1)Cc1ccccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C21H27N/c1-17-8-9-18(2)21(14-17)16-22-12-10-20(11-13-22)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.9757  SlogP: 5.02451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102019  Sterimol/B1: 2.17855  Sterimol/B2: 2.97717  Sterimol/B3: 4.47147
  Sterimol/B4: 7.95774  Sterimol/L: 15.1331 
 
 Surface and Volume Properties
  Accessible surface: 578.944  Positive charged surface: 392.798  Negative charged surface: 186.145  Volume: 326.625
  Hydrophobic surface: 573.608  Hydrophilic surface: 5.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00816676
CHEMBRIDGE-ZINC04977775