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CHEMBRIDGE-ZINC04986353

 MMsINC code: MMs00820000
Type: Neutral
Formula: C19H30N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1CCC(CC1)CC
InChI:   InChI=1/C19H30N2/c1-2-17-8-10-19(11-9-17)21-14-12-20(13-15-21)16-18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3/t17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -3.80464  SlogP: 4.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497317  Sterimol/B1: 3.2788  Sterimol/B2: 3.90607  Sterimol/B3: 4.19314
  Sterimol/B4: 4.3679  Sterimol/L: 18.2516 
 
 Surface and Volume Properties
  Accessible surface: 569.467  Positive charged surface: 438.784  Negative charged surface: 130.683  Volume: 319.625
  Hydrophobic surface: 540.829  Hydrophilic surface: 28.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00820001
CHEMBRIDGE-ZINC04986353