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CHEMDIV-ZINC07004793

 MMsINC code: MMs01070485
Type: Neutral
Formula: C22H27N5O4
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)NCCc1cc(OC)ccc1OC)C
InChI:   InChI=1/C22H27N5O4/c1-14-19-20(24-13-25-22(19)31-26-14)27-10-4-5-16(12-27)21(28)23-9-8-15-11-17(29-2)6-7-18(15)30-3/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3,(H,23,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -4.50889  SlogP: 2.51869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670109  Sterimol/B1: 3.16501  Sterimol/B2: 3.54657  Sterimol/B3: 5.85412
  Sterimol/B4: 6.8634  Sterimol/L: 20.0408 
 
 Surface and Volume Properties
  Accessible surface: 718.36  Positive charged surface: 535.738  Negative charged surface: 179.329  Volume: 401.625
  Hydrophobic surface: 559.98  Hydrophilic surface: 158.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.