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PUBCHEM-ZINC05317504

 MMsINC code: MMs03238774
Type: Ionized
Formula: C18H29N2+
SMILES:   [NH+](CCCN1C2C(CCCC2)Cc2c1cccc2)(C)C
InChI:   InChI=1/C18H28N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3,5,8,10,16,18H,4,6-7,9,11-14H2,1-2H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -2.91713  SlogP: 2.14247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800183  Sterimol/B1: 2.1939  Sterimol/B2: 4.53965  Sterimol/B3: 6.24307
  Sterimol/B4: 6.32699  Sterimol/L: 14.0983 
 
 Surface and Volume Properties
  Accessible surface: 549.229  Positive charged surface: 455.176  Negative charged surface: 94.0534  Volume: 308.5
  Hydrophobic surface: 485.208  Hydrophilic surface: 64.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03238773
PUBCHEM-ZINC05317504