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PUBCHEM-ZINC02004335

 MMsINC code: MMs02845162
Type: Neutral
Formula: C20H40N4
SMILES:   N(CC1CCC(CC1)CNC1CCN(CC1)C)C1CCN(CC1)C
InChI:   InChI=1/C20H40N4/c1-23-11-7-19(8-12-23)21-15-17-3-5-18(6-4-17)16-22-20-9-13-24(2)14-10-20/h17-22H,3-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.568 g/mol  logS: -1.13354  SlogP: 2.1604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569491  Sterimol/B1: 2.82069  Sterimol/B2: 3.03886  Sterimol/B3: 4.17353
  Sterimol/B4: 7.94876  Sterimol/L: 19.824 
 
 Surface and Volume Properties
  Accessible surface: 666.28  Positive charged surface: 610.175  Negative charged surface: 56.1047  Volume: 380
  Hydrophobic surface: 640.68  Hydrophilic surface: 25.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02845163
PUBCHEM-ZINC02004335