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PUBCHEM-ZINC01997868

 MMsINC code: MMs02840472
Type: Neutral
Formula: C21H26N2
SMILES:   N1(CC2CC(C1)CN(C2)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2/c1-22-13-17-12-18(14-22)16-23(15-17)21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17-18,21H,12-16H2,1H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -3.57423  SlogP: 3.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41056  Sterimol/B1: 1.969  Sterimol/B2: 5.84911  Sterimol/B3: 5.86038
  Sterimol/B4: 6.7108  Sterimol/L: 11.0616 
 
 Surface and Volume Properties
  Accessible surface: 528.433  Positive charged surface: 387.698  Negative charged surface: 140.734  Volume: 325.75
  Hydrophobic surface: 528.433  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02840473
PUBCHEM-ZINC01997868