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PUBCHEM-ZINC05562111

 MMsINC code: MMs03307661
Type: Neutral
Formula: C20H36N2
SMILES:   N12C(CCC1)C(N(CC2)CC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H36N2/c1-3-8-17(9-4-1)16-22-15-14-21-13-7-12-19(21)20(22)18-10-5-2-6-11-18/h17-20H,1-16H2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -4.43628  SlogP: 4.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169692  Sterimol/B1: 3.94745  Sterimol/B2: 4.38482  Sterimol/B3: 4.46557
  Sterimol/B4: 6.44334  Sterimol/L: 14.5412 
 
 Surface and Volume Properties
  Accessible surface: 556.715  Positive charged surface: 476.764  Negative charged surface: 79.9513  Volume: 333.125
  Hydrophobic surface: 556.024  Hydrophilic surface: 0.69100000000003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03307662
PUBCHEM-ZINC05562111