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NCID-ZINC01668786

 MMsINC code: MMs02304859
Type: Ionized
Formula: C19H30NO+
SMILES:   OC1(CC(Cc2c1c(cc(c2)C)C)(C)C)C1[NH2+]CCCC1
InChI:   InChI=1/C19H29NO/c1-13-9-14(2)17-15(10-13)11-18(3,4)12-19(17,21)16-7-5-6-8-20-16/h9-10,16,20-21H,5-8,11-12H2,1-4H3/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.455 g/mol  logS: -4.53174  SlogP: 2.89081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255555  Sterimol/B1: 2.30105  Sterimol/B2: 3.04751  Sterimol/B3: 5.0234
  Sterimol/B4: 8.58926  Sterimol/L: 13.358 
 
 Surface and Volume Properties
  Accessible surface: 528.936  Positive charged surface: 400.827  Negative charged surface: 128.109  Volume: 318.5
  Hydrophobic surface: 457.223  Hydrophilic surface: 71.713
 
 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:


MMs02304858
NCID-ZINC01668786