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COMGENEX-ZINC04156447

 MMsINC code: MMs01129550
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)CCC)Cc1cc(ccc1)C
InChI:   InChI=1/C20H27N3O2/c1-3-5-16(24)12-23-9-8-18-17(13-23)20(25)22-19(21-18)11-15-7-4-6-14(2)10-15/h4,6-7,10,16,24H,3,5,8-9,11-13H2,1-2H3,(H,21,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=55.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.04859  SlogP: 2.18659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057101  Sterimol/B1: 3.78024  Sterimol/B2: 4.22926  Sterimol/B3: 4.52999
  Sterimol/B4: 4.97338  Sterimol/L: 19.3914 
 
 Surface and Volume Properties
  Accessible surface: 643.733  Positive charged surface: 470.564  Negative charged surface: 173.168  Volume: 348.125
  Hydrophobic surface: 504.423  Hydrophilic surface: 139.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01129551
COMGENEX-ZINC04156447