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NCID-ZINC04365389

 MMsINC code: MMs02384055
Type: Neutral
Formula: C19H27N3O
SMILES:   O(C)c1cc(NCCCCC2NCCCC2)c2ncccc2c1
InChI:   InChI=1/C19H27N3O/c1-23-17-13-15-7-6-12-22-19(15)18(14-17)21-11-5-3-9-16-8-2-4-10-20-16/h6-7,12-14,16,20-21H,2-5,8-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -2.94666  SlogP: 3.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195591  Sterimol/B1: 2.56808  Sterimol/B2: 2.72256  Sterimol/B3: 3.32847
  Sterimol/B4: 9.32795  Sterimol/L: 18.4328 
 
 Surface and Volume Properties
  Accessible surface: 624.035  Positive charged surface: 495.319  Negative charged surface: 123.181  Volume: 331.125
  Hydrophobic surface: 566.721  Hydrophilic surface: 57.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02384056
NCID-ZINC04365389