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COMGENEX-ZINC06766779

 MMsINC code: MMs01202260
Type: Neutral
Formula: C22H28N4O2
SMILES:   o1cccc1CN(CCC(=O)NC(CC)C)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C22H28N4O2/c1-4-16(3)23-21(27)12-13-26(15-17-9-8-14-28-17)22-18-10-6-7-11-19(18)24-20(5-2)25-22/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.9973  SlogP: 4.36297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207232  Sterimol/B1: 2.05908  Sterimol/B2: 2.50762  Sterimol/B3: 8.47151
  Sterimol/B4: 8.58883  Sterimol/L: 16.6278 
 
 Surface and Volume Properties
  Accessible surface: 688.44  Positive charged surface: 445.245  Negative charged surface: 239.484  Volume: 385.625
  Hydrophobic surface: 555.727  Hydrophilic surface: 132.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.