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ENAMINE-ZINC03181552

 MMsINC code: MMs01297819
Type: Ionized
Formula: C24H29N2O+
SMILES:   OC(Cn1c2CCCCc2c2c1cccc2)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C24H28N2O/c27-20(16-25-14-13-18-7-1-2-8-19(18)15-25)17-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h1-3,5,7-9,11,20,27H,4,6,10,12-17H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.509 g/mol  logS: -4.28033  SlogP: 3.05491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115383  Sterimol/B1: 2.5112  Sterimol/B2: 4.93132  Sterimol/B3: 5.91491
  Sterimol/B4: 6.87854  Sterimol/L: 16.7956 
 
 Surface and Volume Properties
  Accessible surface: 655.006  Positive charged surface: 466.779  Negative charged surface: 183.237  Volume: 382
  Hydrophobic surface: 616.275  Hydrophilic surface: 38.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01297818
ENAMINE-ZINC03181552