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IBS-ZINC02286011

 MMsINC code: MMs01823920
Type: Neutral
Formula: C20H23NO
SMILES:   OC1C2CCCC1C(NC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-22H,7,12-13H2/t16-,17+,18+,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.05984  SlogP: 4.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222731  Sterimol/B1: 2.51407  Sterimol/B2: 3.30147  Sterimol/B3: 4.89775
  Sterimol/B4: 6.95802  Sterimol/L: 13.9747 
 
 Surface and Volume Properties
  Accessible surface: 518.115  Positive charged surface: 324.946  Negative charged surface: 193.169  Volume: 300.625
  Hydrophobic surface: 469.538  Hydrophilic surface: 48.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01823921
IBS-ZINC02286011