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PUBCHEM-ZINC00721771

 MMsINC code: MMs02733143
Type: Neutral
Formula: C25H26N4
SMILES:   n1c2c(n(CCN3CCCCC3)c1\N=C\c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C25H26N4/c1-6-15-28(16-7-1)17-18-29-24-14-5-4-13-23(24)27-25(29)26-19-21-11-8-10-20-9-2-3-12-22(20)21/h2-5,8-14,19H,1,6-7,15-18H2/b26-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.75499  SlogP: 5.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666  Sterimol/B1: 2.23396  Sterimol/B2: 4.46393  Sterimol/B3: 6.07429
  Sterimol/B4: 8.33206  Sterimol/L: 15.9163 
 
 Surface and Volume Properties
  Accessible surface: 649.181  Positive charged surface: 414.576  Negative charged surface: 224.225  Volume: 396.5
  Hydrophobic surface: 604.756  Hydrophilic surface: 44.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02733144
PUBCHEM-ZINC00721771