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PUBCHEM-ZINC03687685

 MMsINC code: MMs03042208
Type: Neutral
Formula: C27H27N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCCN
InChI:   InChI=1/C27H27N3O/c1-2-31-24-15-14-23(21-11-7-17-29-27(21)24)26-20(10-5-6-16-28)22-13-12-18-8-3-4-9-19(18)25(22)30-26/h3-4,7-9,11-15,17,30H,2,5-6,10,16,28H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.0439  SlogP: 6.21637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1616  Sterimol/B1: 2.46641  Sterimol/B2: 3.41174  Sterimol/B3: 7.30048
  Sterimol/B4: 10.2065  Sterimol/L: 18.2265 
 
 Surface and Volume Properties
  Accessible surface: 727.652  Positive charged surface: 492.73  Negative charged surface: 217.591  Volume: 415.875
  Hydrophobic surface: 597.927  Hydrophilic surface: 129.725
 
 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


MMs03042209
PUBCHEM-ZINC03687685