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AURORAFEINCHEMIE-ZINC05339977

 MMsINC code: MMs00473891
Type: Ionized
Formula: C22H28N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C22H29N3O4/c1-14(2)11-19(22(28)29)24-20(26)16-9-7-15(8-10-16)12-25-13-23-18-6-4-3-5-17(18)21(25)27/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,26)(H,28,29)/p-1/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.75875  SlogP: 1.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133222  Sterimol/B1: 2.39794  Sterimol/B2: 3.50546  Sterimol/B3: 5.90256
  Sterimol/B4: 8.7121  Sterimol/L: 17.4741 
 
 Surface and Volume Properties
  Accessible surface: 633.263  Positive charged surface: 396.877  Negative charged surface: 236.387  Volume: 389.625
  Hydrophobic surface: 438.374  Hydrophilic surface: 194.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00473890
AURORAFEINCHEMIE-ZINC05339977