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COMGENEX-ZINC06711662

 MMsINC code: MMs01191512
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C1N(CCOC)C(Nc2ccc(cc2)C(=O)NCCC(C)C)c2c1cccc2
InChI:   InChI=1/C23H29N3O3/c1-16(2)12-13-24-22(27)17-8-10-18(11-9-17)25-21-19-6-4-5-7-20(19)23(28)26(21)14-15-29-3/h4-11,16,21,25H,12-15H2,1-3H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.86714  SlogP: 3.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398699  Sterimol/B1: 2.77456  Sterimol/B2: 4.4745  Sterimol/B3: 5.67298
  Sterimol/B4: 6.90261  Sterimol/L: 20.3787 
 
 Surface and Volume Properties
  Accessible surface: 726.348  Positive charged surface: 500.217  Negative charged surface: 226.132  Volume: 399
  Hydrophobic surface: 592.08  Hydrophilic surface: 134.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.