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KEYORGANICS-ZINC03016353

 MMsINC code: MMs02111296
Type: Tautomer
Formula: C25H24N4
SMILES:   n1c2c(ncc1N1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C25H24N4/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)29-17-15-28(16-18-29)24-19-26-22-13-7-8-14-23(22)27-24/h1-14,19,25H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -4.50528  SlogP: 4.6369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791823  Sterimol/B1: 2.26985  Sterimol/B2: 3.12673  Sterimol/B3: 5.0183
  Sterimol/B4: 9.34539  Sterimol/L: 17.4554 
 
 Surface and Volume Properties
  Accessible surface: 658.498  Positive charged surface: 421.879  Negative charged surface: 236.619  Volume: 386.75
  Hydrophobic surface: 610.567  Hydrophilic surface: 47.931
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02111295
KEYORGANICS-ZINC03016353