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PUBCHEM-ZINC03741723

 MMsINC code: MMs03067088
Type: Neutral
Formula: C26H28N2O
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-16-19(2)25-23(17-18)21(12-8-9-15-27)26(28-25)22-13-6-7-14-24(22)29-20-10-4-3-5-11-20/h3-7,10-11,13-14,16-17,28H,8-9,12,15,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.61699  SlogP: 6.52541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290618  Sterimol/B1: 2.48554  Sterimol/B2: 5.62886  Sterimol/B3: 8.36204
  Sterimol/B4: 8.70138  Sterimol/L: 15.5863 
 
 Surface and Volume Properties
  Accessible surface: 713.31  Positive charged surface: 464.911  Negative charged surface: 244.107  Volume: 404
  Hydrophobic surface: 630.989  Hydrophilic surface: 82.321
 
 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


MMs03067089
PUBCHEM-ZINC03741723