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NCID-ZINC02022444

 MMsINC code: MMs02377790
Type: Neutral
Formula: C25H33NO
SMILES:   OC(Cc1c2c(c3c(c1)cccc3)cccc2)CN(CCCC)CCCC
InChI:   InChI=1/C25H33NO/c1-3-5-15-26(16-6-4-2)19-22(27)18-21-17-20-11-7-8-12-23(20)25-14-10-9-13-24(21)25/h7-14,17,22,27H,3-6,15-16,18-19H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.545 g/mol  logS: -6.95942  SlogP: 5.79857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978378  Sterimol/B1: 2.11847  Sterimol/B2: 4.12014  Sterimol/B3: 4.38268
  Sterimol/B4: 10.5364  Sterimol/L: 17.425 
 
 Surface and Volume Properties
  Accessible surface: 700.103  Positive charged surface: 455.109  Negative charged surface: 226.364  Volume: 401.25
  Hydrophobic surface: 621.31  Hydrophilic surface: 78.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02377791
NCID-ZINC02022444