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IBS-ZINC06624525

 MMsINC code: MMs01958633
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CCCCN1CCCCC1c1cccnc1)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C24H32N2O2/c1-20(27)9-10-21-11-13-23(14-12-21)28-18-5-4-17-26-16-3-2-8-24(26)22-7-6-15-25-19-22/h6-7,11-15,19,24H,2-5,8-10,16-18H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -3.25626  SlogP: 5.08487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278618  Sterimol/B1: 2.81673  Sterimol/B2: 3.96729  Sterimol/B3: 4.28253
  Sterimol/B4: 7.48932  Sterimol/L: 21.5017 
 
 Surface and Volume Properties
  Accessible surface: 731.432  Positive charged surface: 529.462  Negative charged surface: 201.97  Volume: 404.125
  Hydrophobic surface: 673.404  Hydrophilic surface: 58.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01958634
IBS-ZINC06624525