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ASINEX-ZINC04298722

 MMsINC code: MMs00323391
Type: Neutral
Formula: C19H30N2
SMILES:   N(CCc1ccccc1)C1(CC(N(CC1C)C)C)CC=C
InChI:   InChI=1/C19H30N2/c1-5-12-19(14-17(3)21(4)15-16(19)2)20-13-11-18-9-7-6-8-10-18/h5-10,16-17,20H,1,11-15H2,2-4H3/t16-,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -2.8577  SlogP: 3.49367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147886  Sterimol/B1: 2.25953  Sterimol/B2: 4.73719  Sterimol/B3: 5.82013
  Sterimol/B4: 6.22236  Sterimol/L: 15.0223 
 
 Surface and Volume Properties
  Accessible surface: 554.005  Positive charged surface: 385.21  Negative charged surface: 168.795  Volume: 323.875
  Hydrophobic surface: 475.241  Hydrophilic surface: 78.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00323392
ASINEX-ZINC04298722