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PUBCHEM-ZINC05392920

 MMsINC code: MMs03256073
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C(=O)C)Cn1c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2
InChI:   InChI=1/C19H24N2O2/c1-12-7-16-15-5-4-6-17-19(15)14(8-18(16)20(3)9-12)10-21(17)11-23-13(2)22/h4-6,10,12,16,18H,7-9,11H2,1-3H3/t12-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.43532  SlogP: 3.40817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308624  Sterimol/B1: 2.55508  Sterimol/B2: 3.65691  Sterimol/B3: 5.47208
  Sterimol/B4: 5.86919  Sterimol/L: 17.4239 
 
 Surface and Volume Properties
  Accessible surface: 565.539  Positive charged surface: 403.537  Negative charged surface: 158.233  Volume: 314.875
  Hydrophobic surface: 475.192  Hydrophilic surface: 90.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs03256074
PUBCHEM-ZINC05392920