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CHEMBRIDGE-ZINC04011012

 MMsINC code: MMs00758996
Type: Tautomer
Formula: C20H30N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)C1CC(CCC1)C
InChI:   InChI=1/C20H30N2/c1-18-7-5-11-20(17-18)22-15-13-21(14-16-22)12-6-10-19-8-3-2-4-9-19/h2-4,6,8-10,18,20H,5,7,11-17H2,1H3/b10-6-/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.79524  SlogP: 3.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999512  Sterimol/B1: 2.14031  Sterimol/B2: 4.20748  Sterimol/B3: 4.77389
  Sterimol/B4: 7.07743  Sterimol/L: 15.8975 
 
 Surface and Volume Properties
  Accessible surface: 591.979  Positive charged surface: 447.391  Negative charged surface: 144.588  Volume: 332.125
  Hydrophobic surface: 556.388  Hydrophilic surface: 35.591
 
 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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Parent related molecule:


MMs00758995
CHEMBRIDGE-ZINC04011012