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LOPAC-ZINC02570822

 MMsINC code: MMs02125783
Type: Neutral
Formula: C17H21NO
SMILES:   O(C(CCNC)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.33234  SlogP: 3.82012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250624  Sterimol/B1: 2.35608  Sterimol/B2: 3.04163  Sterimol/B3: 5.94347
  Sterimol/B4: 8.68279  Sterimol/L: 12.6572 
 
 Surface and Volume Properties
  Accessible surface: 529.996  Positive charged surface: 359.354  Negative charged surface: 170.642  Volume: 279
  Hydrophobic surface: 504.158  Hydrophilic surface: 25.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02125784
LOPAC-ZINC02570822