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IBS-ZINC02129839

 MMsINC code: MMs01792457
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H21N3O4/c1-11(2)15(17(23)24)19-14(21)8-5-9-20-10-18-13-7-4-3-6-12(13)16(20)22/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,21)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.96459  SlogP: 1.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555185  Sterimol/B1: 2.4176  Sterimol/B2: 3.70981  Sterimol/B3: 4.68865
  Sterimol/B4: 4.88162  Sterimol/L: 18.7935 
 
 Surface and Volume Properties
  Accessible surface: 595.387  Positive charged surface: 390.033  Negative charged surface: 205.355  Volume: 314.5
  Hydrophobic surface: 380.147  Hydrophilic surface: 215.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01792458
IBS-ZINC02129839