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CHEMDIV-ZINC00074833

 MMsINC code: MMs00830838
Type: Neutral
Formula: C19H26N2O2
SMILES:   O=C1CCCc2c1n(c1c2cccc1)CC(O)CN(CC)CC
InChI:   InChI=1/C19H26N2O2/c1-3-20(4-2)12-14(22)13-21-17-10-6-5-8-15(17)16-9-7-11-18(23)19(16)21/h5-6,8,10,14,22H,3-4,7,9,11-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -2.64395  SlogP: 3.12937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899271  Sterimol/B1: 3.1219  Sterimol/B2: 3.56134  Sterimol/B3: 4.61945
  Sterimol/B4: 8.24991  Sterimol/L: 14.1286 
 
 Surface and Volume Properties
  Accessible surface: 574.566  Positive charged surface: 397.855  Negative charged surface: 171.227  Volume: 325.375
  Hydrophobic surface: 480.62  Hydrophilic surface: 93.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00830839
CHEMDIV-ZINC00074833