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PUBCHEM-ZINC03690646

 MMsINC code: MMs03043754
Type: Neutral
Formula: C19H23NO2
SMILES:   Oc1cc2c(cc1O)CCNC2c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H23NO2/c1-19(2,3)14-6-4-12(5-7-14)18-15-11-17(22)16(21)10-13(15)8-9-20-18/h4-7,10-11,18,20-22H,8-9H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -4.37283  SlogP: 3.72587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107445  Sterimol/B1: 3.76103  Sterimol/B2: 3.83121  Sterimol/B3: 4.04285
  Sterimol/B4: 6.81527  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 550.001  Positive charged surface: 381.755  Negative charged surface: 168.246  Volume: 304.75
  Hydrophobic surface: 377.263  Hydrophilic surface: 172.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03043755
PUBCHEM-ZINC03690646