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IBS-ZINC04939486

 MMsINC code: MMs01908555
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C22H29NO/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3/t17-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.00431  SlogP: 5.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152835  Sterimol/B1: 2.98666  Sterimol/B2: 3.30879  Sterimol/B3: 4.10514
  Sterimol/B4: 9.78074  Sterimol/L: 15.9311 
 
 Surface and Volume Properties
  Accessible surface: 595.074  Positive charged surface: 373.912  Negative charged surface: 221.162  Volume: 350.25
  Hydrophobic surface: 522.647  Hydrophilic surface: 72.427
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01908556
IBS-ZINC04939486