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PUBCHEM-ZINC04156880

 MMsINC code: MMs03094530
Type: Neutral
Formula: C29H32N4O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCN(CC1)c1ccccc1C)c1n2c(nc1)C(=CC=C2
)C
InChI:   InChI=1/C29H32N4O2/c1-21-8-4-5-12-26(21)31-14-16-32(17-15-31)28(34)19-25(23-10-6-11-24(18-23)35-3)27-20-30-29-22(2)9-7-13-33(27)29/h4-13,18,20,25H,14-17,19H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.601 g/mol  logS: -4.49302  SlogP: 4.95852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916457  Sterimol/B1: 3.08804  Sterimol/B2: 3.41752  Sterimol/B3: 5.71309
  Sterimol/B4: 10.2674  Sterimol/L: 19.7541 
 
 Surface and Volume Properties
  Accessible surface: 783.691  Positive charged surface: 542.374  Negative charged surface: 241.316  Volume: 471.875
  Hydrophobic surface: 732.488  Hydrophilic surface: 51.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.