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PUBCHEM-ZINC03480541

 MMsINC code: MMs03015072
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0238 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: 0.0598529  Sterimol/B1: 3.20134  Sterimol/B2: 3.47692  Sterimol/B3: 4.7741
  Sterimol/B4: 8.45168  Sterimol/L: 17.8898 
 
 Surface and Volume Properties
  Accessible surface: 681.12  Positive charged surface: 454.919  Negative charged surface: 226.201  Volume: 368.375
  Hydrophobic surface: 537.498  Hydrophilic surface: 143.622
 
 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.