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PUBCHEM-ZINC04203919

MMsINC code: MMs03099864

Type: Neutral
Formula: C21H26N2
SMILES:   N1(CC2(CC1)CCN(C2)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H26N2/c1-3-7-19(8-4-1)15-22-13-11-21(17-22)12-14-23(18-21)16-20-9-5-2-6-10-20/h1-10H,11-18H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -3.57423  SlogP: 4.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686532  Sterimol/B1: 2.76968  Sterimol/B2: 3.62595  Sterimol/B3: 3.9679
  Sterimol/B4: 5.47465  Sterimol/L: 18.8865 
 
 Surface and Volume Properties
  Accessible surface: 593.702  Positive charged surface: 403.466  Negative charged surface: 190.236  Volume: 332.75
  Hydrophobic surface: 577.404  Hydrophilic surface: 16.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03099865
PUBCHEM-ZINC04203919