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NCID-ZINC05208739

 MMsINC code: MMs02449198
Type: Neutral
Formula: C20H38N2+2
SMILES:   [NH+]1(CCCC2C3C(CCC12C)C1(C([NH+](CCC1)C)CC3)C)C
InChI:   InChI=1/C20H36N2/c1-19-11-6-13-21(3)18(19)9-8-15-16(19)10-12-20(2)17(15)7-5-14-22(20)4/h15-18H,5-14H2,1-4H3/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)=88.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.538 g/mol  logS: -2.38136  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127476  Sterimol/B1: 2.03324  Sterimol/B2: 3.76613  Sterimol/B3: 4.82422
  Sterimol/B4: 5.86937  Sterimol/L: 14.465 
 
 Surface and Volume Properties
  Accessible surface: 533.845  Positive charged surface: 475.676  Negative charged surface: 58.1686  Volume: 348.375
  Hydrophobic surface: 443.089  Hydrophilic surface: 90.756
 
 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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Ions/Tautomers related molecules


MMs02449199
NCID-ZINC05208739