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CHEMDIV-ZINC03049345

 MMsINC code: MMs00908381
Type: Neutral
Formula: C21H29N3O3
SMILES:   O1CCN(CC1)CCCN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC1
InChI:   InChI=1/C21H29N3O3/c25-20(22-16-6-1-2-7-16)19-17-8-3-4-9-18(17)21(26)24(19)11-5-10-23-12-14-27-15-13-23/h3-4,8-9,16,19H,1-2,5-7,10-15H2,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.06705  SlogP: 2.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835408  Sterimol/B1: 3.1203  Sterimol/B2: 3.51451  Sterimol/B3: 5.15692
  Sterimol/B4: 8.73255  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 663.023  Positive charged surface: 495.564  Negative charged surface: 167.459  Volume: 369.375
  Hydrophobic surface: 588.261  Hydrophilic surface: 74.762
 
 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


MMs00908382
CHEMDIV-ZINC03049345