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FDA-ZINC00001931

 MMsINC code: MMs01724919
Type: Neutral
Formula: C17H21NO
SMILES:   O(CCN(C)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.13608  SlogP: 3.21777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131497  Sterimol/B1: 3.09153  Sterimol/B2: 4.27121  Sterimol/B3: 5.51717
  Sterimol/B4: 5.666  Sterimol/L: 13.274 
 
 Surface and Volume Properties
  Accessible surface: 514.438  Positive charged surface: 369.15  Negative charged surface: 145.288  Volume: 279.25
  Hydrophobic surface: 514.209  Hydrophilic surface: 0.22900000000004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01724920
FDA-ZINC00001931