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PUBCHEM-ZINC05929159

 MMsINC code: MMs03448224
Type: Neutral
Formula: C27H36N4O
SMILES:   O(C)c1cc(N=Nc2c3c(CCCC3)c(NCC3C4N(CCC3)CCCC4)cc2)ccc1
InChI:   InChI=1/C27H36N4O/c1-32-22-10-6-9-21(18-22)29-30-26-15-14-25(23-11-2-3-12-24(23)26)28-19-20-8-7-17-31-16-5-4-13-27(20)31/h6,9-10,14-15,18,20,27-28H,2-5,7-8,11-13,16-17,19H2,1H3/b30-29+/t20-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.612 g/mol  logS: -5.65461  SlogP: 6.66574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472875  Sterimol/B1: 2.53609  Sterimol/B2: 4.22102  Sterimol/B3: 4.46256
  Sterimol/B4: 10.7804  Sterimol/L: 19.6408 
 
 Surface and Volume Properties
  Accessible surface: 760.848  Positive charged surface: 576.014  Negative charged surface: 184.833  Volume: 445.75
  Hydrophobic surface: 746.388  Hydrophilic surface: 14.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03448225
PUBCHEM-ZINC05929159