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CHEMDIV-ZINC00202094

 MMsINC code: MMs00838735
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN(CC)CC)C
InChI:   InChI=1/C19H27N3O2/c1-4-21(5-2)12-14(23)13-22-17-9-7-6-8-15(17)16-10-11-20(3)19(24)18(16)22/h6-9,14,23H,4-5,10-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.29549  SlogP: 2.23847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596641  Sterimol/B1: 2.35689  Sterimol/B2: 4.11836  Sterimol/B3: 4.35463
  Sterimol/B4: 8.26225  Sterimol/L: 14.9835 
 
 Surface and Volume Properties
  Accessible surface: 593.312  Positive charged surface: 442.246  Negative charged surface: 145.637  Volume: 338.75
  Hydrophobic surface: 503.309  Hydrophilic surface: 90.003
 
 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


MMs00838736
CHEMDIV-ZINC00202094