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CHEMDIV-ZINC06745535

 MMsINC code: MMs01008948
Type: Neutral
Formula: C19H18N4O2
SMILES:   OC(=O)C1CCN(CC1)c1nc2ncccc2nc1-c1ccccc1
InChI:   InChI=1/C19H18N4O2/c24-19(25)14-8-11-23(12-9-14)18-16(13-5-2-1-3-6-13)21-15-7-4-10-20-17(15)22-18/h1-7,10,14H,8-9,11-12H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.07411  SlogP: 2.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980318  Sterimol/B1: 2.4061  Sterimol/B2: 3.28869  Sterimol/B3: 4.06376
  Sterimol/B4: 9.54426  Sterimol/L: 15.8459 
 
 Surface and Volume Properties
  Accessible surface: 566.754  Positive charged surface: 370.191  Negative charged surface: 193.795  Volume: 313.125
  Hydrophobic surface: 416.503  Hydrophilic surface: 150.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01008949
CHEMDIV-ZINC06745535