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CHEMDIV-ZINC06794642

 MMsINC code: MMs01024838
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-/m1/s1

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Potential Energy
Epot(MMFF94)=170.477 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: 0.265153  Sterimol/B1: 2.51753  Sterimol/B2: 4.72689  Sterimol/B3: 7.12782
  Sterimol/B4: 8.21147  Sterimol/L: 15.3996 
 
 Surface and Volume Properties
  Accessible surface: 639.2  Positive charged surface: 382.981  Negative charged surface: 256.218  Volume: 368.75
  Hydrophobic surface: 512.612  Hydrophilic surface: 126.588
 
 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.