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CHEMDIV-ZINC02117751

 MMsINC code: MMs00870837
Type: Neutral
Formula: C21H23NO
SMILES:   o1cccc1C(CCNCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H23NO/c1-17-9-11-19(12-10-17)20(21-8-5-15-23-21)13-14-22-16-18-6-3-2-4-7-18/h2-12,15,20,22H,13-14,16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.02447  SlogP: 5.16622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919543  Sterimol/B1: 2.20578  Sterimol/B2: 3.25426  Sterimol/B3: 4.60589
  Sterimol/B4: 9.11526  Sterimol/L: 17.7176 
 
 Surface and Volume Properties
  Accessible surface: 620.31  Positive charged surface: 374.305  Negative charged surface: 246.004  Volume: 329.5
  Hydrophobic surface: 598.742  Hydrophilic surface: 21.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00870838
CHEMDIV-ZINC02117751