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CHEMDIV-ZINC01447565

 MMsINC code: MMs00865878
Type: Tautomer
Formula: C24H25N5
SMILES:   n1cnc2n(cc(c2c1N1CCN(CC1)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H25N5/c1-18-7-6-10-20(15-18)29-16-21(19-8-4-3-5-9-19)22-23(25-17-26-24(22)29)28-13-11-27(2)12-14-28/h3-10,15-17H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -6.71827  SlogP: 4.14772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078887  Sterimol/B1: 2.42368  Sterimol/B2: 4.84415  Sterimol/B3: 4.98316
  Sterimol/B4: 6.98189  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 653.759  Positive charged surface: 473.033  Negative charged surface: 177.849  Volume: 389.75
  Hydrophobic surface: 585.752  Hydrophilic surface: 68.007
 
 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: 1
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Parent related molecule:


MMs00865877
CHEMDIV-ZINC01447565