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PUBCHEM-ZINC00184031

 MMsINC code: MMs02637416
Type: Neutral
Formula: C18H21N3O2
SMILES:   O(CC(=O)N1CCN(CC1)Cc1ccncc1)c1ccccc1
InChI:   InChI=1/C18H21N3O2/c22-18(15-23-17-4-2-1-3-5-17)21-12-10-20(11-13-21)14-16-6-8-19-9-7-16/h1-9H,10-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.05833  SlogP: 2.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374768  Sterimol/B1: 3.38111  Sterimol/B2: 3.40572  Sterimol/B3: 3.60712
  Sterimol/B4: 6.76467  Sterimol/L: 17.8056 
 
 Surface and Volume Properties
  Accessible surface: 586.793  Positive charged surface: 419.575  Negative charged surface: 167.218  Volume: 310.625
  Hydrophobic surface: 519.446  Hydrophilic surface: 67.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02637417
PUBCHEM-ZINC00184031