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PUBCHEM-ZINC01996924

 MMsINC code: MMs02839753
Type: Neutral
Formula: C22H25N
SMILES:   N1(CC(CCC1)C=C1c2c(CCc3c1cccc3)cccc2)C
InChI:   InChI=1/C22H25N/c1-23-14-6-7-17(16-23)15-22-20-10-4-2-8-18(20)12-13-19-9-3-5-11-21(19)22/h2-5,8-11,15,17H,6-7,12-14,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.449 g/mol  logS: -4.6943  SlogP: 4.37593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194334  Sterimol/B1: 2.43809  Sterimol/B2: 4.36516  Sterimol/B3: 5.90135
  Sterimol/B4: 6.76874  Sterimol/L: 14.3976 
 
 Surface and Volume Properties
  Accessible surface: 557.753  Positive charged surface: 395.587  Negative charged surface: 162.166  Volume: 323.875
  Hydrophobic surface: 554.924  Hydrophilic surface: 2.8290000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02839754
PUBCHEM-ZINC01996924