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PUBCHEM-ZINC05833984

 MMsINC code: MMs03406963
Type: Neutral
Formula: C19H21NO
SMILES:   Oc1c-2c(CC3N(CCc4c3c-2ccc4)CCC)ccc1
InChI:   InChI=1/C19H21NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h3-8,16,21H,2,9-12H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.21748  SlogP: 4.01994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441069  Sterimol/B1: 2.78501  Sterimol/B2: 3.46399  Sterimol/B3: 4.08962
  Sterimol/B4: 7.53048  Sterimol/L: 14.1557 
 
 Surface and Volume Properties
  Accessible surface: 506.303  Positive charged surface: 333.413  Negative charged surface: 163.789  Volume: 286.5
  Hydrophobic surface: 445.347  Hydrophilic surface: 60.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406964
PUBCHEM-ZINC05833984