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CHEMBRIDGE-ZINC02497689

 MMsINC code: MMs00711663
Type: Neutral
Formula: C26H25NO
SMILES:   OC1(CC(N(C)C(C1)c1ccccc1)c1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C26H25NO/c1-27-24(22-13-7-3-8-14-22)19-26(28,18-17-21-11-5-2-6-12-21)20-25(27)23-15-9-4-10-16-23/h2-16,24-25,28H,19-20H2,1H3/t24-,25+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -6.07021  SlogP: 5.16841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184432  Sterimol/B1: 2.11805  Sterimol/B2: 6.82187  Sterimol/B3: 6.98432
  Sterimol/B4: 7.08569  Sterimol/L: 15.1087 
 
 Surface and Volume Properties
  Accessible surface: 655.823  Positive charged surface: 389.957  Negative charged surface: 265.866  Volume: 386.625
  Hydrophobic surface: 609.333  Hydrophilic surface: 46.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00711664
CHEMBRIDGE-ZINC02497689