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PUBCHEM-ZINC05843693

 MMsINC code: MMs03412252
Type: Ionized
Formula: C20H38N2+2
SMILES:   [NH2+]1CCC2C(CCCC2)C1CCC1[NH2+]CCC2C1CCCC2
InChI:   InChI=1/C20H36N2/c1-3-7-17-15(5-1)11-13-21-19(17)9-10-20-18-8-4-2-6-16(18)12-14-22-20/h15-22H,1-14H2/p+2/t15-,16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.538 g/mol  logS: -4.27826  SlogP: 2.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615432  Sterimol/B1: 2.96948  Sterimol/B2: 3.3099  Sterimol/B3: 4.42853
  Sterimol/B4: 6.38057  Sterimol/L: 16.7307 
 
 Surface and Volume Properties
  Accessible surface: 589.151  Positive charged surface: 530.42  Negative charged surface: 58.7305  Volume: 349
  Hydrophobic surface: 529.692  Hydrophilic surface: 59.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 6
 
 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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Parent related molecule:


MMs03412251
PUBCHEM-ZINC05843693