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CHEMDIV-ZINC04793596

 MMsINC code: MMs00956934
Type: Neutral
Formula: C30H31N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC(CCc1ccccc1)C)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C30H31N3O2/c1-20(17-18-21-11-5-4-6-12-21)31-29(34)27-23-14-7-8-15-24(23)30(35)33(3)28(27)25-19-32(2)26-16-10-9-13-22(25)26/h4-16,19-20,27-28H,17-18H2,1-3H3,(H,31,34)/t20-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.597 g/mol  logS: -5.96618  SlogP: 5.68097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217623  Sterimol/B1: 2.29767  Sterimol/B2: 2.74348  Sterimol/B3: 8.42776
  Sterimol/B4: 8.7204  Sterimol/L: 17.4872 
 
 Surface and Volume Properties
  Accessible surface: 733.299  Positive charged surface: 466.185  Negative charged surface: 264.493  Volume: 471.125
  Hydrophobic surface: 664.81  Hydrophilic surface: 68.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.