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PUBCHEM-ZINC05978817

 MMsINC code: MMs03474141
Type: Neutral
Formula: C23H29N3O
SMILES:   O(CCC)c1ccc(cc1)-c1c2CC(CCc2nc(N)c1C#N)C(C)(C)C
InChI:   InChI=1/C23H29N3O/c1-5-12-27-17-9-6-15(7-10-17)21-18-13-16(23(2,3)4)8-11-20(18)26-22(25)19(21)14-24/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H2,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -6.66524  SlogP: 5.14222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756042  Sterimol/B1: 2.42822  Sterimol/B2: 4.77206  Sterimol/B3: 4.88174
  Sterimol/B4: 8.50706  Sterimol/L: 16.4127 
 
 Surface and Volume Properties
  Accessible surface: 656.623  Positive charged surface: 452.831  Negative charged surface: 201.923  Volume: 378.625
  Hydrophobic surface: 440.107  Hydrophilic surface: 216.516
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.