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CHEMDIV-ZINC06803198

 MMsINC code: MMs01030341
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C(n1c2c(C=NN(C)C2=O)c2c1cccc2)C
InChI:   InChI=1/C22H22N4O3/c1-14(21(27)23-12-15-7-6-8-16(11-15)29-3)26-19-10-5-4-9-17(19)18-13-24-25(2)22(28)20(18)26/h4-11,13-14H,12H2,1-3H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.44155  SlogP: 3.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482839  Sterimol/B1: 2.23062  Sterimol/B2: 5.55403  Sterimol/B3: 5.59776
  Sterimol/B4: 7.11847  Sterimol/L: 17.7155 
 
 Surface and Volume Properties
  Accessible surface: 670.097  Positive charged surface: 447.875  Negative charged surface: 216.433  Volume: 371.375
  Hydrophobic surface: 530.28  Hydrophilic surface: 139.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.