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PUBCHEM-ZINC02604893

MMsINC code: MMs02905814

Type: Ionized
Formula: C22H20N3O3-
SMILES:   o1c2c(nc(nc2NC(C(CC)C)C(=O)[O-])-c2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/p-1/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.42 g/mol  logS: -7.84419  SlogP: 3.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433441  Sterimol/B1: 2.34408  Sterimol/B2: 5.37604  Sterimol/B3: 6.18199
  Sterimol/B4: 8.89035  Sterimol/L: 16.1771 
 
 Surface and Volume Properties
  Accessible surface: 641.877  Positive charged surface: 366.543  Negative charged surface: 264.213  Volume: 360
  Hydrophobic surface: 499.871  Hydrophilic surface: 142.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02905813
PUBCHEM-ZINC02604893