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CHEMBRIDGE-ZINC02877806

 MMsINC code: MMs00732517
Type: Neutral
Formula: C25H27NO2
SMILES:   OC1(CCN(CC1C(O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23-24,27-28H,16-19H2/t23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -4.81399  SlogP: 4.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173788  Sterimol/B1: 3.03989  Sterimol/B2: 5.15488  Sterimol/B3: 5.51993
  Sterimol/B4: 8.0439  Sterimol/L: 15.0512 
 
 Surface and Volume Properties
  Accessible surface: 639.245  Positive charged surface: 379.932  Negative charged surface: 259.314  Volume: 382.25
  Hydrophobic surface: 585.168  Hydrophilic surface: 54.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00732518
CHEMBRIDGE-ZINC02877806