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COMGENEX-ZINC04379493

 MMsINC code: MMs01135115
Type: Neutral
Formula: C23H30N4O3
SMILES:   O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C23H30N4O3/c1-18(9-10-19-6-3-2-4-7-19)26-22(28)11-14-27(17-20-8-5-15-30-20)23(29)21-16-24-12-13-25-21/h2-4,6-7,12-13,16,18,20H,5,8-11,14-15,17H2,1H3,(H,26,28)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -2.16952  SlogP: 2.62537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039801  Sterimol/B1: 2.11831  Sterimol/B2: 3.23604  Sterimol/B3: 3.78072
  Sterimol/B4: 9.67168  Sterimol/L: 19.2336 
 
 Surface and Volume Properties
  Accessible surface: 737.08  Positive charged surface: 539.587  Negative charged surface: 197.493  Volume: 412
  Hydrophobic surface: 625.968  Hydrophilic surface: 111.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.