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PUBCHEM-ZINC03690442

 MMsINC code: MMs03043628
Type: Neutral
Formula: C18H21NO2
SMILES:   Oc1cc2c(cc1O)CCNC2c1cc(C)c(cc1C)C
InChI:   InChI=1/C18H21NO2/c1-10-6-12(3)14(7-11(10)2)18-15-9-17(21)16(20)8-13(15)4-5-19-18/h6-9,18-21H,4-5H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.77501  SlogP: 3.35363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140301  Sterimol/B1: 3.45378  Sterimol/B2: 4.1274  Sterimol/B3: 4.1378
  Sterimol/B4: 5.92603  Sterimol/L: 13.1441 
 
 Surface and Volume Properties
  Accessible surface: 518.219  Positive charged surface: 349.087  Negative charged surface: 169.132  Volume: 285.25
  Hydrophobic surface: 407.199  Hydrophilic surface: 111.02
 
 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


MMs03043629
PUBCHEM-ZINC03690442