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IBS-ZINC02334318

 MMsINC code: MMs01835422
Type: Neutral
Formula: C20H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C20H25N3O4/c24-18(21-12-14-7-9-15(10-8-14)20(26)27)6-3-11-23-13-22-17-5-2-1-4-16(17)19(23)25/h1-2,4-5,13-15H,3,6-12H2,(H,21,24)(H,26,27)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.02257  SlogP: 2.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039878  Sterimol/B1: 2.98601  Sterimol/B2: 3.2026  Sterimol/B3: 4.07054
  Sterimol/B4: 6.14026  Sterimol/L: 20.6171 
 
 Surface and Volume Properties
  Accessible surface: 657.356  Positive charged surface: 451.008  Negative charged surface: 206.349  Volume: 353.125
  Hydrophobic surface: 471.896  Hydrophilic surface: 185.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01835423
IBS-ZINC02334318