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PUBCHEM-ZINC05032420

 MMsINC code: MMs03191060
Type: Neutral
Formula: C26H32N2
SMILES:   n12c3C(N(CCC1)Cc1ccc(cc1)C(C)C)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C26H32N2/c1-18(2)21-11-9-20(10-12-21)17-27-14-5-15-28-24-13-8-19(3)16-23(24)22-6-4-7-25(27)26(22)28/h8-13,16,18,25H,4-7,14-15,17H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.556 g/mol  logS: -6.27736  SlogP: 6.98469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109578  Sterimol/B1: 2.79681  Sterimol/B2: 3.05102  Sterimol/B3: 6.57701
  Sterimol/B4: 7.8041  Sterimol/L: 19.0755 
 
 Surface and Volume Properties
  Accessible surface: 668.464  Positive charged surface: 465.73  Negative charged surface: 196.826  Volume: 398.125
  Hydrophobic surface: 621.183  Hydrophilic surface: 47.281
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03191061
PUBCHEM-ZINC05032420