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PUBCHEM-ZINC01456810

 MMsINC code: MMs02807837
Type: Neutral
Formula: C19H23N3O2
SMILES:   O(CC(=O)N1CCN(CC1)Cc1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23N3O2/c1-16-2-4-18(5-3-16)24-15-19(23)22-12-10-21(11-13-22)14-17-6-8-20-9-7-17/h2-9H,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.53225  SlogP: 2.37962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316035  Sterimol/B1: 3.38398  Sterimol/B2: 3.40581  Sterimol/B3: 3.65504
  Sterimol/B4: 7.05784  Sterimol/L: 18.5423 
 
 Surface and Volume Properties
  Accessible surface: 612.488  Positive charged surface: 442.293  Negative charged surface: 170.195  Volume: 327.25
  Hydrophobic surface: 545.83  Hydrophilic surface: 66.658
 
 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


MMs02807838
PUBCHEM-ZINC01456810