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PUBCHEM-ZINC00985016

 MMsINC code: MMs02749752
Type: Neutral
Formula: C20H23N5
SMILES:   n1cnc(-n2nc(cc2-c2ccccc2)C)cc1NC1CCCCC1
InChI:   InChI=1/C20H23N5/c1-15-12-18(16-8-4-2-5-9-16)25(24-15)20-13-19(21-14-22-20)23-17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -5.04034  SlogP: 4.38232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495465  Sterimol/B1: 1.969  Sterimol/B2: 3.41217  Sterimol/B3: 3.50964
  Sterimol/B4: 9.3548  Sterimol/L: 16.5349 
 
 Surface and Volume Properties
  Accessible surface: 606.132  Positive charged surface: 414.302  Negative charged surface: 191.83  Volume: 338.375
  Hydrophobic surface: 511.678  Hydrophilic surface: 94.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.