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NCID-ZINC05385119

 MMsINC code: MMs02457101
Type: Neutral
Formula: C28H36N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCN1CCCCC1)ccc2NCCN1CCCCC1
InChI:   InChI=1/C28H36N4O2/c33-27-21-9-3-4-10-22(21)28(34)26-24(30-14-20-32-17-7-2-8-18-32)12-11-23(25(26)27)29-13-19-31-15-5-1-6-16-31/h3-4,9-12,29-30H,1-2,5-8,13-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.622 g/mol  logS: -4.782  SlogP: 4.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241344  Sterimol/B1: 2.42481  Sterimol/B2: 3.22262  Sterimol/B3: 3.38836
  Sterimol/B4: 12.8944  Sterimol/L: 20.7308 
 
 Surface and Volume Properties
  Accessible surface: 799.33  Positive charged surface: 614.898  Negative charged surface: 184.432  Volume: 464.125
  Hydrophobic surface: 726.402  Hydrophilic surface: 72.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02457102
NCID-ZINC05385119