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PUBCHEM-ZINC06282094

 MMsINC code: MMs03657705
Type: Neutral
Formula: C29H31N7O3
SMILES:   O(C)c1ccc(cc1)CN(C(c1cc2c(nc1O)cc(cc2)C)c1nnnn1CCOC)Cc1cccnc
1
InChI:   InChI=1/C29H31N7O3/c1-20-6-9-23-16-25(29(37)31-26(23)15-20)27(28-32-33-34-36(28)13-14-38-2)35(19-22-5-4-12-30-17-22)18-21-7-10-24(39-3)11-8-21/h4-12,15-17,27H,13-14,18-19H2,1-3H3,(H,31,37)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.613 g/mol  logS: -4.18309  SlogP: 4.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136427  Sterimol/B1: 2.49152  Sterimol/B2: 4.24999  Sterimol/B3: 5.18708
  Sterimol/B4: 11.3505  Sterimol/L: 18.8073 
 
 Surface and Volume Properties
  Accessible surface: 789.701  Positive charged surface: 533.938  Negative charged surface: 221.289  Volume: 496.625
  Hydrophobic surface: 678.55  Hydrophilic surface: 111.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules


MMs03657706
PUBCHEM-ZINC06282094