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COMGENEX-ZINC06774280

 MMsINC code: MMs01206301
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H32N4O2/c1-6-25(22(29)24-23(3,4)5)16-20(28)27-15-14-26-13-9-12-19(26)21(27)18-11-8-7-10-17(18)2/h7-13,21H,6,14-16H2,1-5H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.52247  SlogP: 3.92002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163078  Sterimol/B1: 2.40846  Sterimol/B2: 2.84247  Sterimol/B3: 6.23678
  Sterimol/B4: 8.72388  Sterimol/L: 17.0102 
 
 Surface and Volume Properties
  Accessible surface: 677.602  Positive charged surface: 462.425  Negative charged surface: 215.177  Volume: 407.625
  Hydrophobic surface: 557.388  Hydrophilic surface: 120.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.