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PUBCHEM-ZINC01367081

 MMsINC code: MMs02799950
Type: Neutral
Formula: C21H29N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)N(CC)CC
InChI:   InChI=1/C21H29N3O3/c1-4-23(5-2)21(26)24(14-18-7-6-10-27-18)13-17-12-16-11-15(3)8-9-19(16)22-20(17)25/h8-9,11-12,18H,4-7,10,13-14H2,1-3H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.84995  SlogP: 3.27332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111736  Sterimol/B1: 2.2396  Sterimol/B2: 5.11904  Sterimol/B3: 6.2267
  Sterimol/B4: 6.24257  Sterimol/L: 15.7889 
 
 Surface and Volume Properties
  Accessible surface: 627.422  Positive charged surface: 453.094  Negative charged surface: 174.329  Volume: 371
  Hydrophobic surface: 520.818  Hydrophilic surface: 106.604
 
 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.