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NCID-ZINC05064527

 MMsINC code: MMs02435900
Type: Ionized
Formula: C21H33N2+
SMILES:   [NH+](CCC(C(CC)C)(CN)c1c2c(ccc1)cccc2)(CC)C
InChI:   InChI=1/C21H32N2/c1-5-17(3)21(16-22,14-15-23(4)6-2)20-13-9-11-18-10-7-8-12-19(18)20/h7-13,17H,5-6,14-16,22H2,1-4H3/p+1/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.509 g/mol  logS: -5.01362  SlogP: 3.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365727  Sterimol/B1: 2.48651  Sterimol/B2: 2.72511  Sterimol/B3: 8.24427
  Sterimol/B4: 8.54556  Sterimol/L: 14.3158 
 
 Surface and Volume Properties
  Accessible surface: 595.761  Positive charged surface: 436.747  Negative charged surface: 152.284  Volume: 362
  Hydrophobic surface: 464.023  Hydrophilic surface: 131.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02435898
NCID-ZINC05064527