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IBS-ZINC02327141

 MMsINC code: MMs01833345
Type: Neutral
Formula: C20H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C20H25N3O4/c24-18(25)6-3-11-21-19(26)15-9-7-14(8-10-15)12-23-13-22-17-5-2-1-4-16(17)20(23)27/h1-2,4-5,13-15H,3,6-12H2,(H,21,26)(H,24,25)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9019 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: 0.066347  Sterimol/B1: 2.55013  Sterimol/B2: 3.57434  Sterimol/B3: 3.84851
  Sterimol/B4: 9.5526  Sterimol/L: 17.6824 
 
 Surface and Volume Properties
  Accessible surface: 639.462  Positive charged surface: 438.232  Negative charged surface: 201.23  Volume: 354.25
  Hydrophobic surface: 457.161  Hydrophilic surface: 182.301
 
 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


MMs01833346
IBS-ZINC02327141