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NCID-ZINC04983763

 MMsINC code: MMs02423968
Type: Neutral
Formula: C19H34N2O
SMILES:   OC(CN(CCCCCC)CCCCCC)c1ccncc1
InChI:   InChI=1/C19H34N2O/c1-3-5-7-9-15-21(16-10-8-6-4-2)17-19(22)18-11-13-20-14-12-18/h11-14,19,22H,3-10,15-17H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.494 g/mol  logS: -3.94493  SlogP: 4.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066914  Sterimol/B1: 2.46535  Sterimol/B2: 2.99978  Sterimol/B3: 4.77776
  Sterimol/B4: 6.07239  Sterimol/L: 19.6005 
 
 Surface and Volume Properties
  Accessible surface: 618.93  Positive charged surface: 491.445  Negative charged surface: 127.484  Volume: 345.5
  Hydrophobic surface: 514.717  Hydrophilic surface: 104.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02423969
NCID-ZINC04983763