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PUBCHEM-ZINC01997871

 MMsINC code: MMs02840474
Type: Neutral
Formula: C21H26N2
SMILES:   N1(CC2CC(C1)CN(C2)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H26N2/c1-3-7-18(8-4-1)12-22-14-20-11-21(15-22)17-23(16-20)13-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -3.57423  SlogP: 4.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266521  Sterimol/B1: 2.66297  Sterimol/B2: 3.10224  Sterimol/B3: 4.66847
  Sterimol/B4: 8.48566  Sterimol/L: 13.3969 
 
 Surface and Volume Properties
  Accessible surface: 524.987  Positive charged surface: 374.224  Negative charged surface: 150.764  Volume: 326.875
  Hydrophobic surface: 513.225  Hydrophilic surface: 11.762
 
 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


MMs02840475
PUBCHEM-ZINC01997871