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PUBCHEM-ZINC05159792

 MMsINC code: MMs03215569
Type: Neutral
Formula: C25H19N5
SMILES:   n1cnc2ncn(c2c1N)Cc1c2c(ccc3c2cccc3)c(c2c1cccc2)C
InChI:   InChI=1/C25H19N5/c1-15-17-7-4-5-9-20(17)21(12-30-14-29-25-23(30)24(26)27-13-28-25)22-18(15)11-10-16-6-2-3-8-19(16)22/h2-11,13-14H,12H2,1H3,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.462 g/mol  logS: -9.27355  SlogP: 5.49122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275827  Sterimol/B1: 2.28695  Sterimol/B2: 3.80932  Sterimol/B3: 5.78088
  Sterimol/B4: 9.15192  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 574.909  Positive charged surface: 333.745  Negative charged surface: 221.669  Volume: 370.625
  Hydrophobic surface: 449.86  Hydrophilic surface: 125.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.