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NCID-ZINC04706432

 MMsINC code: MMs02395049
Type: Neutral
Formula: C24H30N4O4
SMILES:   Oc1ccccc1\C=N/NC(=O)CCCCCCCCC(=O)N\N=C/c1ccccc1O
InChI:   InChI=1/C24H30N4O4/c29-21-13-9-7-11-19(21)17-25-27-23(31)15-5-3-1-2-4-6-16-24(32)28-26-18-20-12-8-10-14-22(20)30/h7-14,17-18,29-30H,1-6,15-16H2,(H,27,31)(H,28,32)/b25-17-,26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.528 g/mol  logS: -5.45432  SlogP: 3.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160052  Sterimol/B1: 2.2533  Sterimol/B2: 3.09313  Sterimol/B3: 4.89477
  Sterimol/B4: 5.90415  Sterimol/L: 26.6366 
 
 Surface and Volume Properties
  Accessible surface: 821.07  Positive charged surface: 555.133  Negative charged surface: 265.938  Volume: 433.125
  Hydrophobic surface: 572.712  Hydrophilic surface: 248.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.