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NCID-ZINC04777550

 MMsINC code: MMs02404775
Type: Neutral
Formula: C23H25NO2
SMILES:   OC(C(N(Cc1ccccc1)CCO)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO2/c25-17-16-24(18-19-10-4-1-5-11-19)22(20-12-6-2-7-13-20)23(26)21-14-8-3-9-15-21/h1-15,22-23,25-26H,16-18H2/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -4.38705  SlogP: 4.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156716  Sterimol/B1: 3.53155  Sterimol/B2: 4.41274  Sterimol/B3: 4.62229
  Sterimol/B4: 6.34297  Sterimol/L: 15.9852 
 
 Surface and Volume Properties
  Accessible surface: 585.81  Positive charged surface: 376.528  Negative charged surface: 209.282  Volume: 356.75
  Hydrophobic surface: 528.108  Hydrophilic surface: 57.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02404776
NCID-ZINC04777550