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CHEMDIV-ZINC04733772

 MMsINC code: MMs00945995
Type: Neutral
Formula: C29H32N4O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCN(CC1)c1ccc(OC)cc1)c1
cccnc1
InChI:   InChI=1/C29H32N4O5/c1-31-27(19-6-5-11-30-18-19)26(22-16-24(37-3)25(38-4)17-23(22)28(31)34)29(35)33-14-12-32(13-15-33)20-7-9-21(36-2)10-8-20/h5-11,16-18,26-27H,12-15H2,1-4H3/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.598 g/mol  logS: -4.08152  SlogP: 3.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135661  Sterimol/B1: 2.43626  Sterimol/B2: 4.51591  Sterimol/B3: 6.70962
  Sterimol/B4: 8.0051  Sterimol/L: 21.7533 
 
 Surface and Volume Properties
  Accessible surface: 802.487  Positive charged surface: 617.933  Negative charged surface: 184.555  Volume: 490.5
  Hydrophobic surface: 705.379  Hydrophilic surface: 97.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.