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PUBCHEM-ZINC00633101

 MMsINC code: MMs02716652
Type: Neutral
Formula: C20H27N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)N(Cc1ccccc1)C)C
InChI:   InChI=1/C20H27N5O4/c1-13(2)29-12-15(26)11-25-16-17(24(4)20(28)22-18(16)27)21-19(25)23(3)10-14-8-6-5-7-9-14/h5-9,13,15,26H,10-12H2,1-4H3,(H,22,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -3.68589  SlogP: 2.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109019  Sterimol/B1: 3.67538  Sterimol/B2: 3.92278  Sterimol/B3: 5.69726
  Sterimol/B4: 8.70493  Sterimol/L: 16.0001 
 
 Surface and Volume Properties
  Accessible surface: 689.074  Positive charged surface: 485.843  Negative charged surface: 203.231  Volume: 383.25
  Hydrophobic surface: 486.118  Hydrophilic surface: 202.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.