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COMGENEX-ZINC06765924

 MMsINC code: MMs01201428
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(C)c1ccccc1C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NCC
InChI:   InChI=1/C23H32N4O3/c1-5-24-23(29)26(15-17(2)3)16-21(28)27-14-13-25-12-8-10-19(25)22(27)18-9-6-7-11-20(18)30-4/h6-12,17,22H,5,13-16H2,1-4H3,(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -2.84805  SlogP: 3.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174531  Sterimol/B1: 2.35149  Sterimol/B2: 3.8383  Sterimol/B3: 7.08628
  Sterimol/B4: 7.42896  Sterimol/L: 15.8237 
 
 Surface and Volume Properties
  Accessible surface: 698.978  Positive charged surface: 493.697  Negative charged surface: 205.281  Volume: 418.125
  Hydrophobic surface: 572.19  Hydrophilic surface: 126.788
 
 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.