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PUBCHEM-ZINC04980670

 MMsINC code: MMs03187599
Type: Neutral
Formula: C18H21N3O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C18H21N3O2/c1-2-6-19-16(3-1)13-21-9-7-20(8-10-21)12-15-4-5-17-18(11-15)23-14-22-17/h1-6,11H,7-10,12-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -1.92084  SlogP: 2.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827208  Sterimol/B1: 2.48972  Sterimol/B2: 3.07019  Sterimol/B3: 4.21833
  Sterimol/B4: 7.42787  Sterimol/L: 16.7847 
 
 Surface and Volume Properties
  Accessible surface: 566.354  Positive charged surface: 430.621  Negative charged surface: 135.733  Volume: 308.125
  Hydrophobic surface: 484.535  Hydrophilic surface: 81.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03187600
PUBCHEM-ZINC04980670