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COMGENEX-ZINC06724059

 MMsINC code: MMs01194803
Type: Neutral
Formula: C24H33N3O2
SMILES:   O1CCCC1CN(Cc1cc(N)ccc1N(C)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C24H33N3O2/c1-4-22(18-9-6-5-7-10-18)24(28)27(17-21-11-8-14-29-21)16-19-15-20(25)12-13-23(19)26(2)3/h5-7,9-10,12-13,15,21-22H,4,8,11,14,16-17,25H2,1-3H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -4.31469  SlogP: 4.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365783  Sterimol/B1: 2.55192  Sterimol/B2: 5.38399  Sterimol/B3: 8.58187
  Sterimol/B4: 8.68399  Sterimol/L: 13.4447 
 
 Surface and Volume Properties
  Accessible surface: 687.332  Positive charged surface: 518.161  Negative charged surface: 169.172  Volume: 413.75
  Hydrophobic surface: 588.284  Hydrophilic surface: 99.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.