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IFLAB-ZINC02889059

 MMsINC code: MMs02003554
Type: Tautomer
Formula: C25H25N5
SMILES:   n1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H25N5/c1-18-10-11-20(17-19(18)2)24-21-7-3-4-8-22(21)25(28-27-24)30-15-13-29(14-16-30)23-9-5-6-12-26-23/h3-12,17H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.51 g/mol  logS: -6.50284  SlogP: 4.63524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407731  Sterimol/B1: 3.02757  Sterimol/B2: 3.56811  Sterimol/B3: 3.68509
  Sterimol/B4: 7.3481  Sterimol/L: 21.0101 
 
 Surface and Volume Properties
  Accessible surface: 688.423  Positive charged surface: 441.634  Negative charged surface: 233.295  Volume: 395.75
  Hydrophobic surface: 622.936  Hydrophilic surface: 65.487
 
 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:


MMs02003553
IFLAB-ZINC02889059