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CHEMBLOCK-ZINC00246421

 MMsINC code: MMs00503441
Type: Neutral
Formula: C18H18N2O2
SMILES:   OC(=O)CCN1CCn2c3c(c4cc(ccc24)C)cccc13
InChI:   InChI=1/C18H18N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h2-6,11H,7-10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.8434  SlogP: 3.66402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728548  Sterimol/B1: 3.4222  Sterimol/B2: 3.77834  Sterimol/B3: 4.67775
  Sterimol/B4: 6.66319  Sterimol/L: 15.8735 
 
 Surface and Volume Properties
  Accessible surface: 530.291  Positive charged surface: 322.04  Negative charged surface: 196.537  Volume: 286.125
  Hydrophobic surface: 416.497  Hydrophilic surface: 113.794
 
 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


MMs00503442
CHEMBLOCK-ZINC00246421