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CHEMDIV-ZINC06894433

 MMsINC code: MMs01056042
Type: Neutral
Formula: C19H26N2O2
SMILES:   OC(=O)c1[nH]c2c(ccc(c2)C)c1CNC1CCCC(C)C1C
InChI:   InChI=1/C19H26N2O2/c1-11-7-8-14-15(18(19(22)23)21-17(14)9-11)10-20-16-6-4-5-12(2)13(16)3/h7-9,12-13,16,20-21H,4-6,10H2,1-3H3,(H,22,23)/t12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.19965  SlogP: 4.35522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786459  Sterimol/B1: 2.60745  Sterimol/B2: 3.47932  Sterimol/B3: 4.13603
  Sterimol/B4: 8.55587  Sterimol/L: 15.8761 
 
 Surface and Volume Properties
  Accessible surface: 576.629  Positive charged surface: 386.849  Negative charged surface: 185.855  Volume: 320.25
  Hydrophobic surface: 419.269  Hydrophilic surface: 157.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.