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PUBCHEM-ZINC01482928

 MMsINC code: MMs02812141
Type: Neutral
Formula: C26H29NO
SMILES:   Oc1cc2c(cc1)C(CCC2)CN(CCc1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C26H29NO/c1-27(19-24-9-5-8-23-18-25(28)14-15-26(23)24)17-16-20-10-12-22(13-11-20)21-6-3-2-4-7-21/h2-4,6-7,10-15,18,24,28H,5,8-9,16-17,19H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.524 g/mol  logS: -6.30047  SlogP: 5.65354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512509  Sterimol/B1: 2.35458  Sterimol/B2: 2.45872  Sterimol/B3: 5.40605
  Sterimol/B4: 7.98661  Sterimol/L: 20.2438 
 
 Surface and Volume Properties
  Accessible surface: 670.275  Positive charged surface: 427.13  Negative charged surface: 233.127  Volume: 393.375
  Hydrophobic surface: 618.656  Hydrophilic surface: 51.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs02812142
PUBCHEM-ZINC01482928