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COMGENEX-ZINC04979277

 MMsINC code: MMs01172438
Type: Neutral
Formula: C20H31N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCCOCC)\N(C)C1CCN(CC1)C
InChI:   InChI=1/C20H31N3O4/c1-5-26-13-14-27-20(23(3)17-9-11-22(2)12-10-17)21-19(24)16-7-6-8-18(15-16)25-4/h6-8,15,17H,5,9-14H2,1-4H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -2.95442  SlogP: 2.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867719  Sterimol/B1: 2.18176  Sterimol/B2: 2.99153  Sterimol/B3: 4.53784
  Sterimol/B4: 12.5355  Sterimol/L: 18.014 
 
 Surface and Volume Properties
  Accessible surface: 716.64  Positive charged surface: 596.25  Negative charged surface: 120.389  Volume: 383.5
  Hydrophobic surface: 659.421  Hydrophilic surface: 57.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01172439
COMGENEX-ZINC04979277