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PUBCHEM-ZINC03696140

 MMsINC code: MMs03046174
Type: Ionized
Formula: C18H23N2O+
SMILES:   O(C)c1cc2c(cc1)C([NH2+]CC2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H22N2O/c1-20(2)15-6-4-13(5-7-15)18-17-9-8-16(21-3)12-14(17)10-11-19-18/h4-9,12,18-19H,10-11H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -3.03055  SlogP: 2.06557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975921  Sterimol/B1: 3.05197  Sterimol/B2: 4.61402  Sterimol/B3: 4.78933
  Sterimol/B4: 6.40692  Sterimol/L: 15.5944 
 
 Surface and Volume Properties
  Accessible surface: 552.861  Positive charged surface: 454.64  Negative charged surface: 98.2208  Volume: 302.25
  Hydrophobic surface: 507.291  Hydrophilic surface: 45.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03046173
PUBCHEM-ZINC03696140