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NCID-ZINC01749230

 MMsINC code: MMs02361648
Type: Neutral
Formula: C16H18N2O
SMILES:   O(CCCc1ccccc1)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C16H18N2O/c17-16(18)14-9-4-10-15(12-14)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -3.91928  SlogP: 2.98224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377915  Sterimol/B1: 3.21176  Sterimol/B2: 3.6169  Sterimol/B3: 3.61995
  Sterimol/B4: 5.75606  Sterimol/L: 17.8829 
 
 Surface and Volume Properties
  Accessible surface: 525.239  Positive charged surface: 325.705  Negative charged surface: 199.533  Volume: 268.75
  Hydrophobic surface: 407.846  Hydrophilic surface: 117.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02361649
NCID-ZINC01749230