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IBS-ZINC02197907

 MMsINC code: MMs01799488
Type: Ionized
Formula: C22H28N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCCCCC(=O)[O-]
InChI:   InChI=1/C22H29N3O4/c26-20(27)8-2-1-5-13-23-21(28)17-11-9-16(10-12-17)14-25-15-24-19-7-4-3-6-18(19)22(25)29/h3-4,6-7,15-17H,1-2,5,8-14H2,(H,23,28)(H,26,27)/p-1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -3.68656  SlogP: 2.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467957  Sterimol/B1: 2.56297  Sterimol/B2: 3.4547  Sterimol/B3: 3.88232
  Sterimol/B4: 10.2742  Sterimol/L: 19.652 
 
 Surface and Volume Properties
  Accessible surface: 706.074  Positive charged surface: 474.067  Negative charged surface: 232.007  Volume: 392.125
  Hydrophobic surface: 511.565  Hydrophilic surface: 194.509
 
 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:


MMs01799487
IBS-ZINC02197907