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PUBCHEM-ZINC06026596

 MMsINC code: MMs03501494
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1ncccc1C
InChI:   InChI=1/C19H24N2O2/c1-4-22-16-11-14-8-10-21-19(15(14)12-17(16)23-5-2)18-13(3)7-6-9-20-18/h6-7,9,11-12,19,21H,4-5,8,10H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.88758  SlogP: 3.51799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14259  Sterimol/B1: 4.19381  Sterimol/B2: 4.52712  Sterimol/B3: 6.22169
  Sterimol/B4: 6.69868  Sterimol/L: 14.7114 
 
 Surface and Volume Properties
  Accessible surface: 580.941  Positive charged surface: 436.004  Negative charged surface: 144.937  Volume: 320.625
  Hydrophobic surface: 499.363  Hydrophilic surface: 81.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03501495
PUBCHEM-ZINC06026596