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COMGENEX-ZINC06722459

 MMsINC code: MMs01193108
Type: Neutral
Formula: C25H33N3O3
SMILES:   O1CCCC1CN(C(=O)c1cc(ccc1)C)Cc1cc(NC(=O)CC)ccc1N(C)C
InChI:   InChI=1/C25H33N3O3/c1-5-24(29)26-21-11-12-23(27(3)4)20(15-21)16-28(17-22-10-7-13-31-22)25(30)19-9-6-8-18(2)14-19/h6,8-9,11-12,14-15,22H,5,7,10,13,16-17H2,1-4H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.70049  SlogP: 4.49732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177239  Sterimol/B1: 4.5102  Sterimol/B2: 5.12586  Sterimol/B3: 5.29757
  Sterimol/B4: 7.60443  Sterimol/L: 17.627 
 
 Surface and Volume Properties
  Accessible surface: 723.525  Positive charged surface: 551.338  Negative charged surface: 172.187  Volume: 430.875
  Hydrophobic surface: 639.747  Hydrophilic surface: 83.778
 
 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.