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CHEMDIV-ZINC02493223

 MMsINC code: MMs00881431
Type: Ionized
Formula: C20H31N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(C)c1C)C[NH+]1CCCCC1C
InChI:   InChI=1/C20H30N2O/c1-14-8-9-20-19(11-14)16(3)17(4)22(20)13-18(23)12-21-10-6-5-7-15(21)2/h8-9,11,15,18,23H,5-7,10,12-13H2,1-4H3/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.481 g/mol  logS: -3.26889  SlogP: 2.65116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805935  Sterimol/B1: 2.51281  Sterimol/B2: 3.30099  Sterimol/B3: 4.12667
  Sterimol/B4: 8.5097  Sterimol/L: 15.9619 
 
 Surface and Volume Properties
  Accessible surface: 597.291  Positive charged surface: 431.865  Negative charged surface: 160.482  Volume: 349
  Hydrophobic surface: 549.757  Hydrophilic surface: 47.534
 
 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:


MMs00881430
CHEMDIV-ZINC02493223