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PUBCHEM-ZINC05032907

 MMsINC code: MMs03191139
Type: Neutral
Formula: C21H26N2
SMILES:   N12C(CCC1)C(N(CC2)Cc1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C21H26N2/c1-17-21-8-5-13-22(21)14-15-23(17)16-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -4.60903  SlogP: 4.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637568  Sterimol/B1: 2.04197  Sterimol/B2: 3.56054  Sterimol/B3: 3.84062
  Sterimol/B4: 6.74368  Sterimol/L: 18.2421 
 
 Surface and Volume Properties
  Accessible surface: 578.478  Positive charged surface: 388.857  Negative charged surface: 179.264  Volume: 330
  Hydrophobic surface: 552.782  Hydrophilic surface: 25.696
 
 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


MMs03191140
PUBCHEM-ZINC05032907