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CHEMBRIDGE-ZINC04477739

 MMsINC code: MMs00770026
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)C1CCNCC1
InChI:   InChI=1/C18H25N3O3/c22-18(15-3-5-19-6-4-15)21-9-7-20(8-10-21)12-14-1-2-16-17(11-14)24-13-23-16/h1-2,11,15,19H,3-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -1.50265  SlogP: 1.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534259  Sterimol/B1: 2.46501  Sterimol/B2: 3.21637  Sterimol/B3: 3.88647
  Sterimol/B4: 5.64592  Sterimol/L: 18.032 
 
 Surface and Volume Properties
  Accessible surface: 582.569  Positive charged surface: 465.928  Negative charged surface: 116.641  Volume: 323.125
  Hydrophobic surface: 465.835  Hydrophilic surface: 116.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00770027
CHEMBRIDGE-ZINC04477739