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NCID-ZINC05390233

 MMsINC code: MMs02458241
Type: Ionized
Formula: C23H19N4O2-
SMILES:   O=C([O-])c1cc2\N=C\c3c(NCCNc4c(\C=N\c2cc1)cccc4)cccc3
InChI:   InChI=1/C23H20N4O2/c28-23(29)16-9-10-21-22(13-16)27-15-18-6-2-4-8-20(18)25-12-11-24-19-7-3-1-5-17(19)14-26-21/h1-10,13-15,24-25H,11-12H2,(H,28,29)/p-1/b26-14+,27-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.431 g/mol  logS: -5.20597  SlogP: 3.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024544  Sterimol/B1: 2.21826  Sterimol/B2: 3.53039  Sterimol/B3: 6.03036
  Sterimol/B4: 8.58051  Sterimol/L: 15.9214 
 
 Surface and Volume Properties
  Accessible surface: 622.418  Positive charged surface: 360.166  Negative charged surface: 262.251  Volume: 371.375
  Hydrophobic surface: 488.938  Hydrophilic surface: 133.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs02458240
NCID-ZINC05390233