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PUBCHEM-ZINC06043616

 MMsINC code: MMs03510067
Type: Neutral
Formula: C26H25N3O
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(ccc3c2cccc3)c1CCCCN
InChI:   InChI=1/C26H25N3O/c1-30-23-14-13-22-21(10-6-16-28-22)24(23)26-19(9-4-5-15-27)20-12-11-17-7-2-3-8-18(17)25(20)29-26/h2-3,6-8,10-14,16,29H,4-5,9,15,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.71669  SlogP: 5.82627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243145  Sterimol/B1: 2.08949  Sterimol/B2: 6.54208  Sterimol/B3: 6.81671
  Sterimol/B4: 8.28978  Sterimol/L: 15.4413 
 
 Surface and Volume Properties
  Accessible surface: 679.589  Positive charged surface: 463.796  Negative charged surface: 200.329  Volume: 399.25
  Hydrophobic surface: 573.878  Hydrophilic surface: 105.711
 
 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


MMs03510068
PUBCHEM-ZINC06043616