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KEYORGANICS-ZINC04110024

 MMsINC code: MMs02124501
Type: Neutral
Formula: C18H23N3O2
SMILES:   O1C(=N\C(=C(\N(C)C)/CN2CCCCC2)\C1=O)c1ccccc1
InChI:   InChI=1/C18H23N3O2/c1-20(2)15(13-21-11-7-4-8-12-21)16-18(22)23-17(19-16)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -3.90459  SlogP: 2.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737177  Sterimol/B1: 2.87564  Sterimol/B2: 3.36966  Sterimol/B3: 4.17499
  Sterimol/B4: 6.4756  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 555.887  Positive charged surface: 410.206  Negative charged surface: 145.682  Volume: 317
  Hydrophobic surface: 491.674  Hydrophilic surface: 64.213
 
 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


MMs02124502
KEYORGANICS-ZINC04110024