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PUBCHEM-ZINC02017258

 MMsINC code: MMs02853074
Type: Neutral
Formula: C21H28N2O3
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C(OCCCN(CC)CC)=O)C
InChI:   InChI=1/C21H28N2O3/c1-4-23(5-2)12-7-13-26-21(25)15-10-11-18-17(14-15)16-8-6-9-19(24)20(16)22(18)3/h10-11,14H,4-9,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.42999  SlogP: 3.94517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231435  Sterimol/B1: 2.28234  Sterimol/B2: 2.95683  Sterimol/B3: 5.01993
  Sterimol/B4: 6.48112  Sterimol/L: 20.0939 
 
 Surface and Volume Properties
  Accessible surface: 672.151  Positive charged surface: 486.166  Negative charged surface: 180.505  Volume: 364.375
  Hydrophobic surface: 547.229  Hydrophilic surface: 124.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02853075
PUBCHEM-ZINC02017258