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CHEMDIV-ZINC02943900

 MMsINC code: MMs00896126
Type: Ionized
Formula: C22H25N4O3+
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C22H24N4O3/c1-29-19-11-5-4-10-18(19)26-22(28)17-9-3-2-8-16(17)20(24-26)21(27)23-12-15-25-13-6-7-14-25/h2-5,8-11H,6-7,12-15H2,1H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -4.55815  SlogP: 0.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694747  Sterimol/B1: 2.03767  Sterimol/B2: 4.33582  Sterimol/B3: 5.83786
  Sterimol/B4: 9.59032  Sterimol/L: 16.5038 
 
 Surface and Volume Properties
  Accessible surface: 670.113  Positive charged surface: 474.802  Negative charged surface: 195.311  Volume: 383.375
  Hydrophobic surface: 575.912  Hydrophilic surface: 94.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00896125
CHEMDIV-ZINC02943900