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CHEMDIV-ZINC04194847

 MMsINC code: MMs00932370
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C)CCCC
InChI:   InChI=1/C17H22N2O2/c1-3-4-9-21-17(20)15-10-13-12-7-5-6-8-14(12)19-16(13)11(2)18-15/h5-8,11,15,18-19H,3-4,9-10H2,1-2H3/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.53165  SlogP: 3.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309715  Sterimol/B1: 2.5355  Sterimol/B2: 3.58083  Sterimol/B3: 4.60204
  Sterimol/B4: 7.0439  Sterimol/L: 17.5073 
 
 Surface and Volume Properties
  Accessible surface: 566.476  Positive charged surface: 388.469  Negative charged surface: 172.513  Volume: 290.75
  Hydrophobic surface: 454.248  Hydrophilic surface: 112.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00932371
CHEMDIV-ZINC04194847