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CHEMDIV-ZINC06794633

 MMsINC code: MMs01024835
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1cc(NC(=O)C(N2N3C(=NC(=O)C=C3C)c3c2cccc3)CC)ccc1
InChI:   InChI=1/C22H22N4O3/c1-4-18(22(28)23-15-8-7-9-16(13-15)29-3)26-19-11-6-5-10-17(19)21-24-20(27)12-14(2)25(21)26/h5-13,18H,4H2,1-3H3,(H,23,28)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.16169  SlogP: 3.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123484  Sterimol/B1: 2.56838  Sterimol/B2: 3.47367  Sterimol/B3: 6.81819
  Sterimol/B4: 8.29921  Sterimol/L: 18.2984 
 
 Surface and Volume Properties
  Accessible surface: 641.117  Positive charged surface: 389.096  Negative charged surface: 252.021  Volume: 369.125
  Hydrophobic surface: 509.798  Hydrophilic surface: 131.319
 
 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.