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NCID-ZINC05759321

 MMsINC code: MMs02495324
Type: Neutral
Formula: C21H24N4O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C(=O)NCCCCN=[N+]=[N-]
InChI:   InChI=1/C21H24N4O3/c1-27-20-15-17(10-12-21(26)23-13-5-6-14-24-25-22)9-11-19(20)28-16-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3,(H,23,26)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.47515  SlogP: 4.7605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186433  Sterimol/B1: 2.13644  Sterimol/B2: 3.53633  Sterimol/B3: 3.72752
  Sterimol/B4: 8.13023  Sterimol/L: 25.1548 
 
 Surface and Volume Properties
  Accessible surface: 745.357  Positive charged surface: 454.78  Negative charged surface: 290.577  Volume: 376.75
  Hydrophobic surface: 580.338  Hydrophilic surface: 165.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.