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CHEMDIV-ZINC04970251

 MMsINC code: MMs00975675
Type: Neutral
Formula: C25H21N3
SMILES:   n1n(c2c(cnc3c2cc(cc3)C)c1-c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C25H21N3/c1-3-18-10-12-19(13-11-18)24-22-16-26-23-14-9-17(2)15-21(23)25(22)28(27-24)20-7-5-4-6-8-20/h4-16H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -7.83225  SlogP: 6.11149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329109  Sterimol/B1: 2.54235  Sterimol/B2: 3.90971  Sterimol/B3: 5.7229
  Sterimol/B4: 6.55943  Sterimol/L: 18.1699 
 
 Surface and Volume Properties
  Accessible surface: 634.635  Positive charged surface: 374.523  Negative charged surface: 250.186  Volume: 368.875
  Hydrophobic surface: 575.019  Hydrophilic surface: 59.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.