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NCID-ZINC01725950

 MMsINC code: MMs02349682
Type: Neutral
Formula: C17H20N2O
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)CCN(C)C
InChI:   InChI=1/C17H20N2O/c1-18(2)10-11-19-16-7-5-4-6-14(16)15-9-8-13(20-3)12-17(15)19/h4-9,12H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.36374  SlogP: 3.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678974  Sterimol/B1: 2.23461  Sterimol/B2: 4.06491  Sterimol/B3: 4.16442
  Sterimol/B4: 8.69641  Sterimol/L: 13.3417 
 
 Surface and Volume Properties
  Accessible surface: 521.187  Positive charged surface: 377.3  Negative charged surface: 133.071  Volume: 281.625
  Hydrophobic surface: 507.529  Hydrophilic surface: 13.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02349683
NCID-ZINC01725950