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IBS-ZINC02127112

 MMsINC code: MMs01791734
Type: Ionized
Formula: C18H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C18H23N3O4/c1-12(2)10-15(17(24)19-9-5-8-16(22)23)21-11-20-14-7-4-3-6-13(14)18(21)25/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3,(H,19,24)(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -4.05371  SlogP: 0.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102694  Sterimol/B1: 2.29632  Sterimol/B2: 3.34064  Sterimol/B3: 4.40122
  Sterimol/B4: 8.45749  Sterimol/L: 18.2257 
 
 Surface and Volume Properties
  Accessible surface: 616.928  Positive charged surface: 374.152  Negative charged surface: 242.776  Volume: 331.875
  Hydrophobic surface: 394.318  Hydrophilic surface: 222.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01791733
IBS-ZINC02127112