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ENAMINE-ZINC03523076

 MMsINC code: MMs01490088
Type: Neutral
Formula: C19H21N3O4
SMILES:   O=C1N(CCC1)C(=O)COC(=O)c1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C19H21N3O4/c1-13-18(14(2)22(20-13)11-15-7-4-3-5-8-15)19(25)26-12-17(24)21-10-6-9-16(21)23/h3-5,7-8H,6,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.17776  SlogP: 2.12044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546855  Sterimol/B1: 2.16385  Sterimol/B2: 3.26572  Sterimol/B3: 4.26563
  Sterimol/B4: 7.82319  Sterimol/L: 19.0548 
 
 Surface and Volume Properties
  Accessible surface: 638.828  Positive charged surface: 397.961  Negative charged surface: 240.867  Volume: 337.5
  Hydrophobic surface: 507.57  Hydrophilic surface: 131.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.