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IBS-ZINC06624472

 MMsINC code: MMs01958563
Type: Neutral
Formula: C24H34N2O2
SMILES:   O(CCCCN1CCCCC1c1cccnc1)c1ccc(cc1OC)CCC
InChI:   InChI=1/C24H34N2O2/c1-3-9-20-12-13-23(24(18-20)27-2)28-17-7-6-16-26-15-5-4-11-22(26)21-10-8-14-25-19-21/h8,10,12-14,18-19,22H,3-7,9,11,15-17H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -4.55534  SlogP: 5.52437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538349  Sterimol/B1: 2.76615  Sterimol/B2: 4.38608  Sterimol/B3: 5.76519
  Sterimol/B4: 6.84386  Sterimol/L: 20.1261 
 
 Surface and Volume Properties
  Accessible surface: 737.774  Positive charged surface: 578.731  Negative charged surface: 159.044  Volume: 408.625
  Hydrophobic surface: 684.592  Hydrophilic surface: 53.182
 
 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


MMs01958564
IBS-ZINC06624472