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CHEMBRIDGE-ZINC04989327

 MMsINC code: MMs00821470
Type: Neutral
Formula: C23H28N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C23H28N2/c1-2-7-20(8-3-1)9-6-14-24-15-17-25(18-16-24)23-13-12-21-10-4-5-11-22(21)19-23/h1-11,23H,12-19H2/b9-6+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.491 g/mol  logS: -4.02389  SlogP: 3.87484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747871  Sterimol/B1: 2.51115  Sterimol/B2: 3.26779  Sterimol/B3: 4.17504
  Sterimol/B4: 7.3718  Sterimol/L: 18.9913 
 
 Surface and Volume Properties
  Accessible surface: 643.304  Positive charged surface: 430.079  Negative charged surface: 213.225  Volume: 360.25
  Hydrophobic surface: 623.01  Hydrophilic surface: 20.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00821471
CHEMBRIDGE-ZINC04989327