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PUBCHEM-ZINC05096565

 MMsINC code: MMs03199656
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(C(CC)C)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C23H34N4O3/c1-5-19(2)27(23(29)24-16-20-10-7-6-8-11-20)18-22(28)26(14-15-30-4)17-21-12-9-13-25(21)3/h6-13,19H,5,14-18H2,1-4H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -2.5897  SlogP: 3.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091308  Sterimol/B1: 2.14652  Sterimol/B2: 2.71421  Sterimol/B3: 5.03506
  Sterimol/B4: 10.4009  Sterimol/L: 17.6474 
 
 Surface and Volume Properties
  Accessible surface: 727.824  Positive charged surface: 519.591  Negative charged surface: 208.233  Volume: 427.875
  Hydrophobic surface: 625.01  Hydrophilic surface: 102.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.