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COMGENEX-ZINC06707537

 MMsINC code: MMs01189615
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C(N(Cc1cc2c(nc1)cccc2)CC(C)C)C1N(CCC1)C(=O)C
InChI:   InChI=1/C21H27N3O2/c1-15(2)13-23(21(26)20-9-6-10-24(20)16(3)25)14-17-11-18-7-4-5-8-19(18)22-12-17/h4-5,7-8,11-12,15,20H,6,9-10,13-14H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.37063  SlogP: 3.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15717  Sterimol/B1: 3.4825  Sterimol/B2: 4.03874  Sterimol/B3: 5.13068
  Sterimol/B4: 7.36901  Sterimol/L: 15.4121 
 
 Surface and Volume Properties
  Accessible surface: 611.82  Positive charged surface: 412.797  Negative charged surface: 193.898  Volume: 362.25
  Hydrophobic surface: 519.451  Hydrophilic surface: 92.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.