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COMGENEX-ZINC06774287

 MMsINC code: MMs01206308
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC)C(=O)NCCC
InChI:   InChI=1/C22H30N4O2/c1-4-12-23-22(28)24(5-2)16-20(27)26-15-14-25-13-8-11-19(25)21(26)18-10-7-6-9-17(18)3/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.06982  SlogP: 3.53152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195019  Sterimol/B1: 3.00449  Sterimol/B2: 4.6713  Sterimol/B3: 6.67483
  Sterimol/B4: 6.69591  Sterimol/L: 16.8425 
 
 Surface and Volume Properties
  Accessible surface: 669.287  Positive charged surface: 472.816  Negative charged surface: 196.472  Volume: 390.5
  Hydrophobic surface: 568.263  Hydrophilic surface: 101.024
 
 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.