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IFLAB-ZINC05153725

 MMsINC code: MMs02075418
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1)CCC(=O)Nc1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C22H24N2O3/c1-14-19-13-17(12-16-4-3-11-24(21(16)19)22(14)26)23-20(25)10-7-15-5-8-18(27-2)9-6-15/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.21602  SlogP: 3.66274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319056  Sterimol/B1: 2.3655  Sterimol/B2: 3.28551  Sterimol/B3: 3.7458
  Sterimol/B4: 8.03898  Sterimol/L: 20.7529 
 
 Surface and Volume Properties
  Accessible surface: 656.971  Positive charged surface: 465.317  Negative charged surface: 191.653  Volume: 357.375
  Hydrophobic surface: 544.733  Hydrophilic surface: 112.238
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.