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COMGENEX-ZINC04155564

 MMsINC code: MMs01129448
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)CCC=C)Cc1ccccc1C
InChI:   InChI=1/C21H27N3O2/c1-3-4-9-17(25)13-24-11-10-19-18(14-24)21(26)23-20(22-19)12-16-8-6-5-7-15(16)2/h3,5-8,17,25H,1,4,9-14H2,2H3,(H,22,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=67.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.21121  SlogP: 2.35269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660083  Sterimol/B1: 2.36583  Sterimol/B2: 4.12816  Sterimol/B3: 5.00718
  Sterimol/B4: 6.02639  Sterimol/L: 19.5816 
 
 Surface and Volume Properties
  Accessible surface: 653.049  Positive charged surface: 442.653  Negative charged surface: 210.396  Volume: 361.625
  Hydrophobic surface: 486.96  Hydrophilic surface: 166.089
 
 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


MMs01129449
COMGENEX-ZINC04155564