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ENAMINE-ZINC06566812

 MMsINC code: MMs01675777
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(CCNC(=O)\C(=C\c1ccc(N(C)C)cc1)\c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H24N4O2/c1-25(2)16-10-8-15(9-11-16)14-17(21(26)22-12-13-27-3)20-23-18-6-4-5-7-19(18)24-20/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,24)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.13589  SlogP: 2.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055476  Sterimol/B1: 3.45274  Sterimol/B2: 3.97067  Sterimol/B3: 4.4254
  Sterimol/B4: 7.55117  Sterimol/L: 18.0788 
 
 Surface and Volume Properties
  Accessible surface: 666.067  Positive charged surface: 496.877  Negative charged surface: 169.19  Volume: 365.25
  Hydrophobic surface: 593.379  Hydrophilic surface: 72.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.