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PUBCHEM-ZINC03633805

 MMsINC code: MMs03028572
Type: Neutral
Formula: C21H25NO
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCCN(C1)C
InChI:   InChI=1/C21H25NO/c1-22-14-6-9-18(15-22)23-21-19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)21/h2-5,7-8,10-11,18,21H,6,9,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.56505  SlogP: 4.08084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271359  Sterimol/B1: 3.04369  Sterimol/B2: 4.85161  Sterimol/B3: 4.85761
  Sterimol/B4: 6.91443  Sterimol/L: 12.6908 
 
 Surface and Volume Properties
  Accessible surface: 531.271  Positive charged surface: 386.152  Negative charged surface: 145.119  Volume: 322.75
  Hydrophobic surface: 523.121  Hydrophilic surface: 8.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03028573
PUBCHEM-ZINC03633805