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IFLAB-ZINC05143568

 MMsINC code: MMs02070238
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(CC)c1cccc(-c2nc(c3NC(=O)N(c3n2)c2cc(C)c(cc2)C)C(=O)N)c1O
InChI:   InChI=1/C22H21N5O4/c1-4-31-15-7-5-6-14(18(15)28)20-24-16(19(23)29)17-21(26-20)27(22(30)25-17)13-9-8-11(2)12(3)10-13/h5-10,28H,4H2,1-3H3,(H2,23,29)(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -6.59272  SlogP: 3.64724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062511  Sterimol/B1: 2.38357  Sterimol/B2: 2.47005  Sterimol/B3: 4.08721
  Sterimol/B4: 8.49043  Sterimol/L: 19.2113 
 
 Surface and Volume Properties
  Accessible surface: 672.586  Positive charged surface: 418.422  Negative charged surface: 248.628  Volume: 381.5
  Hydrophobic surface: 428.378  Hydrophilic surface: 244.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.