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CHEMDIV-ZINC04143131

 MMsINC code: MMs00929115
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C1N(CCC1)c1cc(ccc1)C(=O)NCCCN(CCCC)C
InChI:   InChI=1/C19H29N3O2/c1-3-4-12-21(2)13-7-11-20-19(24)16-8-5-9-17(15-16)22-14-6-10-18(22)23/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -3.0035  SlogP: 2.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158936  Sterimol/B1: 2.41825  Sterimol/B2: 4.26956  Sterimol/B3: 4.40784
  Sterimol/B4: 4.75654  Sterimol/L: 23.0164 
 
 Surface and Volume Properties
  Accessible surface: 660.987  Positive charged surface: 494.305  Negative charged surface: 166.682  Volume: 350.375
  Hydrophobic surface: 554.94  Hydrophilic surface: 106.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00929116
CHEMDIV-ZINC04143131