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PUBCHEM-ZINC02226959

 MMsINC code: MMs02884337
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1cccc1C(=O)N\C(=C/c1c2c(n(c1)CC)cccc2)\C(=O)N1CCN(CC1)C
InChI:   InChI=1/C23H26N4O3/c1-3-26-16-17(18-7-4-5-8-20(18)26)15-19(24-22(28)21-9-6-14-30-21)23(29)27-12-10-25(2)11-13-27/h4-9,14-16H,3,10-13H2,1-2H3,(H,24,28)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.24628  SlogP: 3.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139524  Sterimol/B1: 2.36412  Sterimol/B2: 6.62359  Sterimol/B3: 6.76667
  Sterimol/B4: 7.70843  Sterimol/L: 16.218 
 
 Surface and Volume Properties
  Accessible surface: 695.238  Positive charged surface: 456.237  Negative charged surface: 232.856  Volume: 398.75
  Hydrophobic surface: 607.372  Hydrophilic surface: 87.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02884338
PUBCHEM-ZINC02226959