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CHEMBRIDGE-ZINC00766456

 MMsINC code: MMs00644431
Type: Neutral
Formula: C26H35N3
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C26H35N3/c1-3-8-24(9-4-1)12-7-16-27-20-22-29(23-21-27)26-14-18-28(19-15-26)17-13-25-10-5-2-6-11-25/h1-12,26H,13-23H2/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.587 g/mol  logS: -4.08852  SlogP: 4.02447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027882  Sterimol/B1: 3.33667  Sterimol/B2: 4.16197  Sterimol/B3: 4.26662
  Sterimol/B4: 5.40323  Sterimol/L: 24.683 
 
 Surface and Volume Properties
  Accessible surface: 744.438  Positive charged surface: 527.733  Negative charged surface: 216.705  Volume: 424.625
  Hydrophobic surface: 724.085  Hydrophilic surface: 20.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00644432
CHEMBRIDGE-ZINC00766456