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PUBCHEM-ZINC06265945

 MMsINC code: MMs03647289
Type: Ionized
Formula: C20H31N2+
SMILES:   [NH+]1(CCCCC1)CCN1C2CCCCC2(c2c1cccc2)C
InChI:   InChI=1/C20H30N2/c1-20-12-6-5-11-19(20)22(18-10-4-3-9-17(18)20)16-15-21-13-7-2-8-14-21/h3-4,9-10,19H,2,5-8,11-16H2,1H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -3.46951  SlogP: 2.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103496  Sterimol/B1: 2.17765  Sterimol/B2: 4.94903  Sterimol/B3: 5.18194
  Sterimol/B4: 6.93296  Sterimol/L: 14.7325 
 
 Surface and Volume Properties
  Accessible surface: 563.133  Positive charged surface: 444.468  Negative charged surface: 118.665  Volume: 336.875
  Hydrophobic surface: 527.553  Hydrophilic surface: 35.58
 
 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:


MMs03647288
PUBCHEM-ZINC06265945