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PUBCHEM-ZINC03737310

 MMsINC code: MMs03064527
Type: Neutral
Formula: C26H26N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2c(cc(c1)C)C)-c1ccccc1
InChI:   InChI=1/C26H26N2O/c1-16-13-17(2)24-20-11-12-27-25(26(20)28-22(24)14-16)21-15-19(9-10-23(21)29-3)18-7-5-4-6-8-18/h4-10,13-15,25,27-28H,11-12H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -6.94457  SlogP: 5.79091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231171  Sterimol/B1: 2.12845  Sterimol/B2: 5.2192  Sterimol/B3: 6.59539
  Sterimol/B4: 8.11019  Sterimol/L: 16.2846 
 
 Surface and Volume Properties
  Accessible surface: 678.072  Positive charged surface: 429.54  Negative charged surface: 232.028  Volume: 392.5
  Hydrophobic surface: 648.17  Hydrophilic surface: 29.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03064528
PUBCHEM-ZINC03737310