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ASINEX-ZINC04537145

MMsINC code: MMs00349870

Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,20,28H,4,12-14H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.08171  SlogP: 3.1058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726812  Sterimol/B1: 3.17625  Sterimol/B2: 5.12601  Sterimol/B3: 5.25546
  Sterimol/B4: 5.42697  Sterimol/L: 20.3414 
 
 Surface and Volume Properties
  Accessible surface: 700.917  Positive charged surface: 509.581  Negative charged surface: 191.336  Volume: 401
  Hydrophobic surface: 544.259  Hydrophilic surface: 156.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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