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PUBCHEM-ZINC05996365

 MMsINC code: MMs03480353
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(CCNC)c1ccc(cc1)Cc1ccc(OCCNC)cc1
InChI:   InChI=1/C19H26N2O2/c1-20-11-13-22-18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)23-14-12-21-2/h3-10,20-21H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.1359  SlogP: 2.47377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502254  Sterimol/B1: 2.32994  Sterimol/B2: 3.34644  Sterimol/B3: 4.47485
  Sterimol/B4: 6.66073  Sterimol/L: 21.6511 
 
 Surface and Volume Properties
  Accessible surface: 651.295  Positive charged surface: 516.271  Negative charged surface: 135.023  Volume: 334.75
  Hydrophobic surface: 594.712  Hydrophilic surface: 56.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03480354
PUBCHEM-ZINC05996365