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COMGENEX-ZINC06710405

 MMsINC code: MMs01190914
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccc(cc1)C)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C24H26N4O2/c1-18-4-6-20(7-5-18)24-21-3-2-14-27(21)15-16-28(24)23(30)9-8-22(29)26-17-19-10-12-25-13-11-19/h2-7,10-14,24H,8-9,15-17H2,1H3,(H,26,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -2.752  SlogP: 3.84802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575004  Sterimol/B1: 2.19739  Sterimol/B2: 3.026  Sterimol/B3: 4.49967
  Sterimol/B4: 10.1946  Sterimol/L: 19.0947 
 
 Surface and Volume Properties
  Accessible surface: 721.405  Positive charged surface: 489.791  Negative charged surface: 231.614  Volume: 399.625
  Hydrophobic surface: 604.306  Hydrophilic surface: 117.099
 
 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.