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COMGENEX-ZINC04804481

 MMsINC code: MMs01163065
Type: Neutral
Formula: C27H24N2O
SMILES:   O=C(NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C)C1CC1c1ccccc1
InChI:   InChI=1/C27H24N2O/c1-18-7-9-20(10-8-18)22-12-11-21(26-17-28-14-13-23(22)26)16-29-27(30)25-15-24(25)19-5-3-2-4-6-19/h2-14,17,24-25H,15-16H2,1H3,(H,29,30)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.502 g/mol  logS: -6.86207  SlogP: 5.89652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071597  Sterimol/B1: 2.79241  Sterimol/B2: 3.45947  Sterimol/B3: 4.98514
  Sterimol/B4: 6.78392  Sterimol/L: 21.3078 
 
 Surface and Volume Properties
  Accessible surface: 716.054  Positive charged surface: 419.813  Negative charged surface: 283.575  Volume: 403
  Hydrophobic surface: 636.048  Hydrophilic surface: 80.006
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.