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PUBCHEM-ZINC04157664

 MMsINC code: MMs03094734
Type: Neutral
Formula: C30H32N4O3
SMILES:   O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)N1CCN(CC1)C(=O)C)c1c
cccc1C
InChI:   InChI=1/C30H32N4O3/c1-22-9-6-7-12-25(22)26(19-29(36)33-17-15-32(16-18-33)23(2)35)27-20-31-30-28(13-8-14-34(27)30)37-21-24-10-4-3-5-11-24/h3-14,20,26H,15-19,21H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.611 g/mol  logS: -4.94564  SlogP: 4.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870547  Sterimol/B1: 3.38602  Sterimol/B2: 3.72442  Sterimol/B3: 6.83115
  Sterimol/B4: 10.5775  Sterimol/L: 21.5846 
 
 Surface and Volume Properties
  Accessible surface: 826.915  Positive charged surface: 539.776  Negative charged surface: 287.139  Volume: 490.625
  Hydrophobic surface: 749.457  Hydrophilic surface: 77.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.