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CHEMBRIDGE-ZINC02279376

 MMsINC code: MMs00705982
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H30N2O/c1-19-18-25(23-12-8-9-13-24(23)28-19)29(22-10-6-5-7-11-22)26(30)20-14-16-21(17-15-20)27(2,3)4/h5-17,19,25,28H,18H2,1-4H3/t19-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -7.51064  SlogP: 6.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15227  Sterimol/B1: 2.20857  Sterimol/B2: 5.59892  Sterimol/B3: 6.32506
  Sterimol/B4: 7.21324  Sterimol/L: 16.2804 
 
 Surface and Volume Properties
  Accessible surface: 666.172  Positive charged surface: 421.27  Negative charged surface: 244.903  Volume: 414
  Hydrophobic surface: 561.158  Hydrophilic surface: 105.014
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.