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IBS-ZINC02128292

 MMsINC code: MMs01791969
Type: Ionized
Formula: C19H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCCCCC(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C19H23N3O4/c23-17(22-12-6-9-16(22)19(25)26)10-2-1-5-11-21-13-20-15-8-4-3-7-14(15)18(21)24/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,25,26)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -3.34422  SlogP: 1.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370042  Sterimol/B1: 2.33574  Sterimol/B2: 3.66265  Sterimol/B3: 4.85848
  Sterimol/B4: 5.03737  Sterimol/L: 20.3747 
 
 Surface and Volume Properties
  Accessible surface: 639.964  Positive charged surface: 415.217  Negative charged surface: 224.747  Volume: 340.375
  Hydrophobic surface: 464.267  Hydrophilic surface: 175.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01791968
IBS-ZINC02128292