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CHEMBRIDGE-ZINC01200756

 MMsINC code: MMs00686572
Type: Neutral
Formula: C22H24N5O2-
SMILES:   O(CC)c1ccccc1N[C-](Nc1nc(cc(n1)C)C)NC(=O)c1ccccc1
InChI:   InChI=1/C22H24N5O2/c1-4-29-19-13-9-8-12-18(19)25-22(26-20(28)17-10-6-5-7-11-17)27-21-23-15(2)14-16(3)24-21/h5-14,25H,4H2,1-3H3,(H,26,28)(H,23,24,27)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -5.31504  SlogP: 3.89313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278635  Sterimol/B1: 2.32908  Sterimol/B2: 3.62701  Sterimol/B3: 6.89423
  Sterimol/B4: 10.229  Sterimol/L: 15.8992 
 
 Surface and Volume Properties
  Accessible surface: 689.438  Positive charged surface: 412.142  Negative charged surface: 277.296  Volume: 385.5
  Hydrophobic surface: 588.007  Hydrophilic surface: 101.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.