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PUBCHEM-ZINC03689382

 MMsINC code: MMs03043060
Type: Neutral
Formula: C27H33N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2CCCC)c1CCCCN
InChI:   InChI=1/C27H33N3O/c1-3-5-10-19-11-8-13-20-21(12-6-7-17-28)26(30-25(19)20)23-15-16-24(31-4-2)27-22(23)14-9-18-29-27/h8-9,11,13-16,18,30H,3-7,10,12,17,28H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -6.87215  SlogP: 6.40574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213326  Sterimol/B1: 2.53509  Sterimol/B2: 3.47705  Sterimol/B3: 8.18342
  Sterimol/B4: 10.3511  Sterimol/L: 16.3937 
 
 Surface and Volume Properties
  Accessible surface: 781.147  Positive charged surface: 573.481  Negative charged surface: 201.32  Volume: 439.625
  Hydrophobic surface: 630.362  Hydrophilic surface: 150.785
 
 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


MMs03043061
PUBCHEM-ZINC03689382