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COMGENEX-ZINC06739979

 MMsINC code: MMs01198830
Type: Tautomer
Formula: C25H31N3O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CCN(CC1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H31N3O3/c1-4-27-11-13-28(14-12-27)25(29)16-20(18-9-10-23(30-2)24(15-18)31-3)21-17-26-22-8-6-5-7-19(21)22/h5-10,15,17,20,26H,4,11-14,16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -3.77547  SlogP: 3.8712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170362  Sterimol/B1: 4.02314  Sterimol/B2: 4.2434  Sterimol/B3: 6.03594
  Sterimol/B4: 10.4261  Sterimol/L: 16.9407 
 
 Surface and Volume Properties
  Accessible surface: 739.601  Positive charged surface: 568.852  Negative charged surface: 168.16  Volume: 423.125
  Hydrophobic surface: 643.616  Hydrophilic surface: 95.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01198829
COMGENEX-ZINC06739979