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ASINEX-ZINC04832954

 MMsINC code: MMs00375898
Type: Neutral
Formula: C23H44N2O2
SMILES:   O(C(=O)CN1CCCCC1)CCCCCCCCCCCN1CCCCC1
InChI:   InChI=1/C23H44N2O2/c26-23(22-25-19-13-9-14-20-25)27-21-15-7-5-3-1-2-4-6-10-16-24-17-11-8-12-18-24/h1-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.617 g/mol  logS: -4.68597  SlogP: 5.0123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00933101  Sterimol/B1: 3.08556  Sterimol/B2: 3.27614  Sterimol/B3: 3.31582
  Sterimol/B4: 4.77344  Sterimol/L: 28.4428 
 
 Surface and Volume Properties
  Accessible surface: 815.14  Positive charged surface: 703.915  Negative charged surface: 111.225  Volume: 427.5
  Hydrophobic surface: 778.112  Hydrophilic surface: 37.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00375899
ASINEX-ZINC04832954