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PUBCHEM-ZINC06392944

 MMsINC code: MMs03703959
Type: Neutral
Formula: C22H24N4O3
SMILES:   OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C22H24N4O3/c27-15-20(24-21(28)19-14-16-6-4-5-9-18(16)23-19)22(29)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h1-9,14,20,23,27H,10-13,15H2,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -3.70846  SlogP: 1.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771071  Sterimol/B1: 2.51364  Sterimol/B2: 3.46905  Sterimol/B3: 4.93644
  Sterimol/B4: 8.00537  Sterimol/L: 20.5007 
 
 Surface and Volume Properties
  Accessible surface: 666.934  Positive charged surface: 420.5  Negative charged surface: 241.884  Volume: 374.125
  Hydrophobic surface: 526.648  Hydrophilic surface: 140.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.