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IBS-ZINC02296521

 MMsINC code: MMs01826463
Type: Neutral
Formula: C21H23NO
SMILES:   o1cccc1C(CCNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NO/c1-17(18-9-4-2-5-10-18)22-15-14-20(21-13-8-16-23-21)19-11-6-3-7-12-19/h2-13,16-17,20,22H,14-15H2,1H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -4.87776  SlogP: 5.2479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967047  Sterimol/B1: 3.14108  Sterimol/B2: 4.20719  Sterimol/B3: 4.53081
  Sterimol/B4: 6.62312  Sterimol/L: 16.3425 
 
 Surface and Volume Properties
  Accessible surface: 608.317  Positive charged surface: 356.519  Negative charged surface: 251.798  Volume: 329.125
  Hydrophobic surface: 575.187  Hydrophilic surface: 33.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01826464
IBS-ZINC02296521