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PUBCHEM-ZINC05331162

 MMsINC code: MMs03241601
Type: Neutral
Formula: C25H24N4
SMILES:   n1nn(c2c1cccc2)C(CCCn1cc(c2c1cccc2)C)c1ccccc1
InChI:   InChI=1/C25H24N4/c1-19-18-28(24-14-7-5-12-21(19)24)17-9-16-23(20-10-3-2-4-11-20)29-25-15-8-6-13-22(25)26-27-29/h2-8,10-15,18,23H,9,16-17H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -5.36083  SlogP: 6.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912609  Sterimol/B1: 2.48159  Sterimol/B2: 3.76494  Sterimol/B3: 4.62808
  Sterimol/B4: 9.53575  Sterimol/L: 17.5866 
 
 Surface and Volume Properties
  Accessible surface: 683.532  Positive charged surface: 380.203  Negative charged surface: 297.523  Volume: 391.25
  Hydrophobic surface: 623.534  Hydrophilic surface: 59.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.