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NCID-ZINC01670652

 MMsINC code: MMs02306652
Type: Ionized
Formula: C22H30NO+
SMILES:   OC(C(C1[NH2+]CCCC1)c1ccccc1)(CCC)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-2-16-22(24,19-13-7-4-8-14-19)21(18-11-5-3-6-12-18)20-15-9-10-17-23-20/h3-8,11-14,20-21,23-24H,2,9-10,15-17H2,1H3/p+1/t20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.40073  SlogP: 3.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197545  Sterimol/B1: 3.38544  Sterimol/B2: 3.43262  Sterimol/B3: 4.26412
  Sterimol/B4: 8.35752  Sterimol/L: 12.3258 
 
 Surface and Volume Properties
  Accessible surface: 587.774  Positive charged surface: 423.199  Negative charged surface: 164.575  Volume: 357.75
  Hydrophobic surface: 536.836  Hydrophilic surface: 50.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02306651
NCID-ZINC01670652