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ENAMINE-ZINC05442770

 MMsINC code: MMs01612724
Type: Neutral
Formula: C20H23NO
SMILES:   O=C(NC1CCCc2c1cccc2)CC(C)c1ccccc1
InChI:   InChI=1/C20H23NO/c1-15(16-8-3-2-4-9-16)14-20(22)21-19-13-7-11-17-10-5-6-12-18(17)19/h2-6,8-10,12,15,19H,7,11,13-14H2,1H3,(H,21,22)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.65838  SlogP: 4.46947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620213  Sterimol/B1: 2.23874  Sterimol/B2: 3.80189  Sterimol/B3: 4.98356
  Sterimol/B4: 6.10921  Sterimol/L: 16.5146 
 
 Surface and Volume Properties
  Accessible surface: 558.134  Positive charged surface: 356.856  Negative charged surface: 201.279  Volume: 309.875
  Hydrophobic surface: 509.817  Hydrophilic surface: 48.317
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.