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IBS-ZINC02327141

 MMsINC code: MMs01833346
Type: Ionized
Formula: C20H24N3O4-
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)/p-1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -3.28302  SlogP: 1.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580624  Sterimol/B1: 2.70635  Sterimol/B2: 3.52351  Sterimol/B3: 3.79845
  Sterimol/B4: 8.92722  Sterimol/L: 17.6972 
 
 Surface and Volume Properties
  Accessible surface: 644.167  Positive charged surface: 422.017  Negative charged surface: 222.15  Volume: 356.5
  Hydrophobic surface: 452.784  Hydrophilic surface: 191.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01833345
IBS-ZINC02327141