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PUBCHEM-ZINC04911826

 MMsINC code: MMs03182965
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(C)C)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C23H32N4O2/c1-16(2)26(23(29)24-22-17(3)8-6-9-18(22)4)15-21(28)27(19-11-12-19)14-20-10-7-13-25(20)5/h6-10,13,16,19H,11-12,14-15H2,1-5H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.17457  SlogP: 4.70104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131225  Sterimol/B1: 2.59204  Sterimol/B2: 3.12919  Sterimol/B3: 6.12908
  Sterimol/B4: 8.05557  Sterimol/L: 17.6594 
 
 Surface and Volume Properties
  Accessible surface: 656.573  Positive charged surface: 427.117  Negative charged surface: 229.456  Volume: 407.625
  Hydrophobic surface: 534.773  Hydrophilic surface: 121.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.