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ENAMINE-ZINC02442966

 MMsINC code: MMs01251020
Type: Ionized
Formula: C19H23N4O4-
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)/p-1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -3.056  SlogP: 1.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684727  Sterimol/B1: 2.96009  Sterimol/B2: 3.46716  Sterimol/B3: 3.87658
  Sterimol/B4: 8.9346  Sterimol/L: 17.2372 
 
 Surface and Volume Properties
  Accessible surface: 641.219  Positive charged surface: 394.902  Negative charged surface: 246.317  Volume: 348.125
  Hydrophobic surface: 481.864  Hydrophilic surface: 159.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs01251019
ENAMINE-ZINC02442966