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ENAMINE-ZINC03432787

 MMsINC code: MMs01438631
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)CN2C=Nc3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C21H22N4O3/c1-28-17-6-4-5-16(13-17)23-9-11-24(12-10-23)20(26)14-25-15-22-19-8-3-2-7-18(19)21(25)27/h2-8,13,15H,9-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.96929  SlogP: 2.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585323  Sterimol/B1: 2.32648  Sterimol/B2: 4.10516  Sterimol/B3: 4.90944
  Sterimol/B4: 5.72094  Sterimol/L: 20.8215 
 
 Surface and Volume Properties
  Accessible surface: 643.293  Positive charged surface: 445.479  Negative charged surface: 197.814  Volume: 361
  Hydrophobic surface: 528.169  Hydrophilic surface: 115.124
 
 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.