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NIH-ZINC04077748

 MMsINC code: MMs02530322
Type: Neutral
Formula: C23H24N4O5
SMILES:   O1CCCC1CNC(=O)CNC(=O)C1=NN(C(=O)c2c1cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O5/c1-31-16-10-8-15(9-11-16)27-23(30)19-7-3-2-6-18(19)21(26-27)22(29)25-14-20(28)24-13-17-5-4-12-32-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,24,28)(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.468 g/mol  logS: -4.99986  SlogP: 1.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258304  Sterimol/B1: 2.53857  Sterimol/B2: 2.95062  Sterimol/B3: 3.79861
  Sterimol/B4: 13.7824  Sterimol/L: 18.7362 
 
 Surface and Volume Properties
  Accessible surface: 750.73  Positive charged surface: 521.996  Negative charged surface: 228.734  Volume: 402.25
  Hydrophobic surface: 600.898  Hydrophilic surface: 149.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.