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PUBCHEM-ZINC03688719

 MMsINC code: MMs03042700
Type: Neutral
Formula: C26H36N2
SMILES:   [nH]1c2c(cc(cc2)C(C)(C)C)c(CCCCN)c1-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H36N2/c1-25(2,3)19-12-10-18(11-13-19)24-21(9-7-8-16-27)22-17-20(26(4,5)6)14-15-23(22)28-24/h10-15,17,28H,7-9,16,27H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.588 g/mol  logS: -8.23905  SlogP: 6.71127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631461  Sterimol/B1: 2.48595  Sterimol/B2: 3.57892  Sterimol/B3: 4.77071
  Sterimol/B4: 9.50575  Sterimol/L: 18.4002 
 
 Surface and Volume Properties
  Accessible surface: 720.358  Positive charged surface: 504.526  Negative charged surface: 210.911  Volume: 421.25
  Hydrophobic surface: 531.777  Hydrophilic surface: 188.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042701
PUBCHEM-ZINC03688719