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PUBCHEM-ZINC06548541

 MMsINC code: MMs03791664
Type: Neutral
Formula: C28H27N3O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3cc4c(nc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C28H27N3O/c29-15-7-6-11-24-25-17-23(32-19-20-8-2-1-3-9-20)13-14-27(25)31-28(24)22-16-21-10-4-5-12-26(21)30-18-22/h1-5,8-10,12-14,16-18,31H,6-7,11,15,19,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.60671  SlogP: 6.50987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481124  Sterimol/B1: 3.74241  Sterimol/B2: 3.78284  Sterimol/B3: 6.14357
  Sterimol/B4: 6.99275  Sterimol/L: 22.0085 
 
 Surface and Volume Properties
  Accessible surface: 768.958  Positive charged surface: 482.619  Negative charged surface: 276.661  Volume: 431.375
  Hydrophobic surface: 648.236  Hydrophilic surface: 120.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03791665
PUBCHEM-ZINC06548541