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NCID-ZINC01666515

 MMsINC code: MMs02302717
Type: Neutral
Formula: C18H30N2O2
SMILES:   O=[N+]([O-])c1ccccc1CCN(CCC(C)C)CCC(C)C
InChI:   InChI=1/C18H30N2O2/c1-15(2)9-12-19(13-10-16(3)4)14-11-17-7-5-6-8-18(17)20(21)22/h5-8,15-16H,9-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -5.22687  SlogP: 4.53147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890042  Sterimol/B1: 2.54817  Sterimol/B2: 2.58229  Sterimol/B3: 4.33178
  Sterimol/B4: 9.69465  Sterimol/L: 15.0962 
 
 Surface and Volume Properties
  Accessible surface: 605.487  Positive charged surface: 396.748  Negative charged surface: 208.739  Volume: 334.5
  Hydrophobic surface: 471.509  Hydrophilic surface: 133.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02302718
NCID-ZINC01666515