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PUBCHEM-ZINC03735450

 MMsINC code: MMs03063537
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OCC)ccc1
InChI:   InChI=1/C26H26N2O2/c1-2-29-20-10-6-9-19(15-20)25-26-22(13-14-27-25)23-16-21(11-12-24(23)28-26)30-17-18-7-4-3-5-8-18/h3-12,15-16,25,27-28H,2,13-14,17H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.71584  SlogP: 5.74257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464313  Sterimol/B1: 2.15634  Sterimol/B2: 2.7261  Sterimol/B3: 5.5322
  Sterimol/B4: 9.42444  Sterimol/L: 22.1282 
 
 Surface and Volume Properties
  Accessible surface: 727.492  Positive charged surface: 478.016  Negative charged surface: 244.561  Volume: 402.5
  Hydrophobic surface: 651.142  Hydrophilic surface: 76.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03063538
PUBCHEM-ZINC03735450