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PUBCHEM-ZINC03480538

 MMsINC code: MMs03015071
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C1N(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H24N4O3/c1-24(2)17-11-9-16(10-12-17)22-19(26)14-25-20(27)18(23-21(25)28)13-8-15-6-4-3-5-7-15/h3-7,9-12,18H,8,13-14H2,1-2H3,(H,22,26)(H,23,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.98947  SlogP: 2.24427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371366  Sterimol/B1: 2.20099  Sterimol/B2: 4.27562  Sterimol/B3: 4.35271
  Sterimol/B4: 6.42025  Sterimol/L: 22.2303 
 
 Surface and Volume Properties
  Accessible surface: 682.39  Positive charged surface: 457.131  Negative charged surface: 225.259  Volume: 369.25
  Hydrophobic surface: 539.788  Hydrophilic surface: 142.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.