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VITASM-ZINC04679253

 MMsINC code: MMs03955710
Type: Neutral
Formula: C19H21N3O2
SMILES:   Oc1ccccc1CNc1ncc(n1CCOC)-c1ccccc1
InChI:   InChI=1/C19H21N3O2/c1-24-12-11-22-17(15-7-3-2-4-8-15)14-21-19(22)20-13-16-9-5-6-10-18(16)23/h2-10,14,23H,11-13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.22508  SlogP: 4.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599899  Sterimol/B1: 2.37801  Sterimol/B2: 3.85413  Sterimol/B3: 3.91021
  Sterimol/B4: 8.94785  Sterimol/L: 17.3613 
 
 Surface and Volume Properties
  Accessible surface: 601.532  Positive charged surface: 412.515  Negative charged surface: 189.018  Volume: 325
  Hydrophobic surface: 518.666  Hydrophilic surface: 82.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.