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PUBCHEM-ZINC05853257

 MMsINC code: MMs03418104
Type: Neutral
Formula: C20H27N5O3
SMILES:   O(Cc1cnc(nc1N)N)C1CC2N(C(C1)CC2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H27N5O3/c1-26-16-7-15(8-17(9-16)27-2)25-13-3-4-14(25)6-18(5-13)28-11-12-10-23-20(22)24-19(12)21/h7-10,13-14,18H,3-6,11H2,1-2H3,(H4,21,22,23,24)/t13-,14+,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -3.68597  SlogP: 2.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363687  Sterimol/B1: 2.43401  Sterimol/B2: 3.30655  Sterimol/B3: 3.88628
  Sterimol/B4: 7.01942  Sterimol/L: 20.0073 
 
 Surface and Volume Properties
  Accessible surface: 664.841  Positive charged surface: 531.671  Negative charged surface: 133.17  Volume: 367
  Hydrophobic surface: 457.692  Hydrophilic surface: 207.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.