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CHEMBRIDGE-ZINC04450533

 MMsINC code: MMs00769519
Type: Neutral
Formula: C15H22N2O
SMILES:   O(CC1C2N(CCC1)CCCC2)c1ncccc1
InChI:   InChI=1/C15H22N2O/c1-3-9-16-15(8-1)18-12-13-6-5-11-17-10-4-2-7-14(13)17/h1,3,8-9,13-14H,2,4-7,10-12H2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.76913  SlogP: 2.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588946  Sterimol/B1: 2.65608  Sterimol/B2: 3.44474  Sterimol/B3: 4.88544
  Sterimol/B4: 5.12465  Sterimol/L: 14.5767 
 
 Surface and Volume Properties
  Accessible surface: 493.305  Positive charged surface: 388.43  Negative charged surface: 104.875  Volume: 259.625
  Hydrophobic surface: 473.319  Hydrophilic surface: 19.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00769520
CHEMBRIDGE-ZINC04450533