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ASINEX-ZINC04986916

 MMsINC code: MMs00423546
Type: Neutral
Formula: C21H23N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C21H23N3O3/c25-18-12-19(24(13-18)21(27)23-16-7-2-1-3-8-16)20(26)22-17-10-9-14-5-4-6-15(14)11-17/h1-3,7-11,18-19,25H,4-6,12-13H2,(H,22,26)(H,23,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.82772  SlogP: 2.78104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122717  Sterimol/B1: 2.50074  Sterimol/B2: 4.10474  Sterimol/B3: 4.44483
  Sterimol/B4: 10.2536  Sterimol/L: 15.3794 
 
 Surface and Volume Properties
  Accessible surface: 651.51  Positive charged surface: 427.629  Negative charged surface: 223.881  Volume: 350.375
  Hydrophobic surface: 545.477  Hydrophilic surface: 106.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.