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COMGENEX-ZINC06683340

 MMsINC code: MMs01181499
Type: Neutral
Formula: C23H28N2O3
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)C2CCOC2)CC2CCC=CC2)c1C
InChI:   InChI=1/C23H28N2O3/c1-17-21(22(24-28-17)19-10-6-3-7-11-19)15-25(14-18-8-4-2-5-9-18)23(26)20-12-13-27-16-20/h2-4,6-7,10-11,18,20H,5,8-9,12-16H2,1H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.03972  SlogP: 4.63782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136434  Sterimol/B1: 2.8236  Sterimol/B2: 3.04096  Sterimol/B3: 4.86196
  Sterimol/B4: 9.67939  Sterimol/L: 15.0077 
 
 Surface and Volume Properties
  Accessible surface: 604.087  Positive charged surface: 395.675  Negative charged surface: 208.412  Volume: 381.125
  Hydrophobic surface: 510.729  Hydrophilic surface: 93.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.