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CHEMBLOCK-ZINC04575374

 MMsINC code: MMs00557803
Type: Neutral
Formula: C29H31NO
SMILES:   O1C(c2c(NC1CC1CC=C(C)C1(C)C)cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H31NO/c1-21-18-19-24(28(21,2)3)20-27-30-26-17-11-10-16-25(26)29(31-27,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-18,24,27,30H,19-20H2,1-3H3/t24-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.573 g/mol  logS: -7.54725  SlogP: 7.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280273  Sterimol/B1: 5.09426  Sterimol/B2: 5.31641  Sterimol/B3: 6.34921
  Sterimol/B4: 6.43265  Sterimol/L: 15.2323 
 
 Surface and Volume Properties
  Accessible surface: 671.001  Positive charged surface: 409.25  Negative charged surface: 261.751  Volume: 430.25
  Hydrophobic surface: 605.764  Hydrophilic surface: 65.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.