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CHEMBRIDGE-ZINC01226083

 MMsINC code: MMs00690659
Type: Tautomer
Formula: C25H22N4
SMILES:   n1cccnc1N1CCN(CC1)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C25H22N4/c1-3-18-5-6-20-7-8-21(22-10-9-19(4-1)23(18)24(20)22)17-28-13-15-29(16-14-28)25-26-11-2-12-27-25/h1-12H,13-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.479 g/mol  logS: -7.71666  SlogP: 4.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128075  Sterimol/B1: 2.71149  Sterimol/B2: 3.93147  Sterimol/B3: 5.04502
  Sterimol/B4: 7.88736  Sterimol/L: 17.4334 
 
 Surface and Volume Properties
  Accessible surface: 639.153  Positive charged surface: 425.789  Negative charged surface: 181.533  Volume: 377.5
  Hydrophobic surface: 598.621  Hydrophilic surface: 40.532
 
 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:


MMs00690658
CHEMBRIDGE-ZINC01226083