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ENAMINE-ZINC02442966

 MMsINC code: MMs01251019
Type: Neutral
Formula: C19H24N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C19H24N4O4/c24-17(25)6-3-11-20-18(26)14-9-7-13(8-10-14)12-23-19(27)15-4-1-2-5-16(15)21-22-23/h1-2,4-5,13-14H,3,6-12H2,(H,20,26)(H,24,25)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -2.79555  SlogP: 2.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671499  Sterimol/B1: 2.55133  Sterimol/B2: 3.55387  Sterimol/B3: 3.86757
  Sterimol/B4: 9.43213  Sterimol/L: 17.6553 
 
 Surface and Volume Properties
  Accessible surface: 636.785  Positive charged surface: 409.509  Negative charged surface: 227.277  Volume: 348.625
  Hydrophobic surface: 486.358  Hydrophilic surface: 150.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01251020
ENAMINE-ZINC02442966