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COMGENEX-ZINC04454447

 MMsINC code: MMs01139468
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCCC)C
InChI:   InChI=1/C21H25N3O2/c1-4-5-14-22-15(2)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -5.09805  SlogP: 4.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153047  Sterimol/B1: 4.41194  Sterimol/B2: 4.51971  Sterimol/B3: 6.44787
  Sterimol/B4: 7.45428  Sterimol/L: 15.3533 
 
 Surface and Volume Properties
  Accessible surface: 639.773  Positive charged surface: 434.573  Negative charged surface: 205.199  Volume: 360.25
  Hydrophobic surface: 552.239  Hydrophilic surface: 87.534
 
 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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Ions/Tautomers related molecules


MMs01139469
COMGENEX-ZINC04454447