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CHEMDIV-ZINC02933189

 MMsINC code: MMs00893793
Type: Neutral
Formula: C27H34N2O2
SMILES:   O=C1N(C(CCc2ccccc2)C)C(c2c1cccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C27H34N2O2/c1-20(18-19-21-12-6-5-7-13-21)29-25(23-16-10-11-17-24(23)27(29)31)26(30)28-22-14-8-3-2-4-9-15-22/h5-7,10-13,16-17,20,22,25H,2-4,8-9,14-15,18-19H2,1H3,(H,28,30)/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.57992  SlogP: 5.52937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134816  Sterimol/B1: 1.969  Sterimol/B2: 5.50658  Sterimol/B3: 7.4368
  Sterimol/B4: 7.50291  Sterimol/L: 17.4589 
 
 Surface and Volume Properties
  Accessible surface: 717.19  Positive charged surface: 459.874  Negative charged surface: 257.316  Volume: 432.25
  Hydrophobic surface: 664.521  Hydrophilic surface: 52.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.