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PUBCHEM-ZINC00890562

 MMsINC code: MMs02741526
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(N(CC)CC)Cn1cc(c2c1cccc2)\C=C(\C(=O)NC1CCCC1)/C#N
InChI:   InChI=1/C23H28N4O2/c1-3-26(4-2)22(28)16-27-15-18(20-11-7-8-12-21(20)27)13-17(14-24)23(29)25-19-9-5-6-10-19/h7-8,11-13,15,19H,3-6,9-10,16H2,1-2H3,(H,25,29)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.28462  SlogP: 3.74188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058322  Sterimol/B1: 2.41037  Sterimol/B2: 4.32252  Sterimol/B3: 5.74696
  Sterimol/B4: 8.76472  Sterimol/L: 18.526 
 
 Surface and Volume Properties
  Accessible surface: 707.323  Positive charged surface: 450.346  Negative charged surface: 251.234  Volume: 399.625
  Hydrophobic surface: 551.973  Hydrophilic surface: 155.35
 
 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: no related molecules available.