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PUBCHEM-ZINC06391039

 MMsINC code: MMs03702761
Type: Neutral
Formula: C15H16N2O2
SMILES:   Oc1cc2c(cc1O)CCNC2c1ncc(cc1)C
InChI:   InChI=1/C15H16N2O2/c1-9-2-3-12(17-8-9)15-11-7-14(19)13(18)6-10(11)4-5-16-15/h2-3,6-8,15-16,18-19H,4-5H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -1.4085  SlogP: 2.13179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12081  Sterimol/B1: 3.0367  Sterimol/B2: 4.54185  Sterimol/B3: 4.62611
  Sterimol/B4: 5.97516  Sterimol/L: 13.0995 
 
 Surface and Volume Properties
  Accessible surface: 480.944  Positive charged surface: 343.616  Negative charged surface: 137.328  Volume: 248.875
  Hydrophobic surface: 353.439  Hydrophilic surface: 127.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03702762
PUBCHEM-ZINC06391039