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PUBCHEM-ZINC03689379

 MMsINC code: MMs03043054
Type: Neutral
Formula: C26H31N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2CCCC)c1CCCCN
InChI:   InChI=1/C26H31N3O/c1-3-4-9-18-10-7-12-19-20(11-5-6-16-27)25(29-24(18)19)22-14-15-23(30-2)26-21(22)13-8-17-28-26/h7-8,10,12-15,17,29H,3-6,9,11,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.54494  SlogP: 6.01564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231711  Sterimol/B1: 2.34638  Sterimol/B2: 5.3817  Sterimol/B3: 7.85529
  Sterimol/B4: 7.98735  Sterimol/L: 15.34 
 
 Surface and Volume Properties
  Accessible surface: 739.035  Positive charged surface: 557.292  Negative charged surface: 175.378  Volume: 421.625
  Hydrophobic surface: 613.399  Hydrophilic surface: 125.636
 
 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: 1
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Ions/Tautomers related molecules


MMs03043055
PUBCHEM-ZINC03689379