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PUBCHEM-ZINC04655635

 MMsINC code: MMs03147738
Type: Neutral
Formula: C23H23NO2
SMILES:   Oc1cc2c(cc1O)CCNC2C(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C23H23NO2/c1-15-7-5-6-10-18(15)22(16-8-3-2-4-9-16)23-19-14-21(26)20(25)13-17(19)11-12-24-23/h2-10,13-14,22-26H,11-12H2,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -4.5311  SlogP: 4.52059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263596  Sterimol/B1: 2.23166  Sterimol/B2: 5.11406  Sterimol/B3: 6.94987
  Sterimol/B4: 7.17826  Sterimol/L: 14.7303 
 
 Surface and Volume Properties
  Accessible surface: 570.396  Positive charged surface: 364.869  Negative charged surface: 205.527  Volume: 345.5
  Hydrophobic surface: 473.497  Hydrophilic surface: 96.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03147739
PUBCHEM-ZINC04655635