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PUBCHEM-ZINC05313425

 MMsINC code: MMs03237579
Type: Neutral
Formula: C20H26N6O5
SMILES:   O(C)c1ccc(cc1)\C=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COC(C)C
InChI:   InChI=1/C20H26N6O5/c1-12(2)31-11-14(27)10-26-16-17(25(3)20(29)23-18(16)28)22-19(26)24-21-9-13-5-7-15(30-4)8-6-13/h5-9,12,14,27H,10-11H2,1-4H3,(H,22,24)(H,23,28,29)/b21-9-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.465 g/mol  logS: -3.66299  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498093  Sterimol/B1: 2.15193  Sterimol/B2: 2.4835  Sterimol/B3: 4.2969
  Sterimol/B4: 11.8302  Sterimol/L: 16.3356 
 
 Surface and Volume Properties
  Accessible surface: 662.568  Positive charged surface: 472.421  Negative charged surface: 190.147  Volume: 394.125
  Hydrophobic surface: 420.592  Hydrophilic surface: 241.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.