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PUBCHEM-ZINC01851795

 MMsINC code: MMs02826041
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(C(CN(CC)CC)c1ccccc1)C(=O)c1ccncc1
InChI:   InChI=1/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.82868  SlogP: 3.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330772  Sterimol/B1: 2.01045  Sterimol/B2: 2.49916  Sterimol/B3: 6.2227
  Sterimol/B4: 10.1428  Sterimol/L: 12.6413 
 
 Surface and Volume Properties
  Accessible surface: 566.898  Positive charged surface: 383.446  Negative charged surface: 183.452  Volume: 309.25
  Hydrophobic surface: 486.502  Hydrophilic surface: 80.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826042
PUBCHEM-ZINC01851795