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FDA-ZINC00403682

 MMsINC code: MMs01725147
Type: Neutral
Formula: C18H21NO
SMILES:   OC(C1NCCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.44489  SlogP: 3.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259773  Sterimol/B1: 2.35636  Sterimol/B2: 3.25349  Sterimol/B3: 4.53839
  Sterimol/B4: 9.35089  Sterimol/L: 11.4089 
 
 Surface and Volume Properties
  Accessible surface: 496.661  Positive charged surface: 319.369  Negative charged surface: 177.292  Volume: 280.5
  Hydrophobic surface: 463.033  Hydrophilic surface: 33.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725148
FDA-ZINC00403682