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NCID-ZINC05923221

 MMsINC code: MMs02511505
Type: Neutral
Formula: C21H24N5O3+
SMILES:   OC(=O)C(NC(=O)c1c2c([n+](c3c1cccc3)C)cccc2)CCCNC(N)=N
InChI:   InChI=1/C21H23N5O3/c1-26-16-10-4-2-7-13(16)18(14-8-3-5-11-17(14)26)19(27)25-15(20(28)29)9-6-12-24-21(22)23/h2-5,7-8,10-11,15H,6,9,12H2,1H3,(H5-,22,23,24,25,27,28,29)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -4.55577  SlogP: 1.62297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714653  Sterimol/B1: 2.70107  Sterimol/B2: 4.85402  Sterimol/B3: 5.00242
  Sterimol/B4: 8.51775  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 651.98  Positive charged surface: 418.851  Negative charged surface: 222.876  Volume: 374.875
  Hydrophobic surface: 366.12  Hydrophilic surface: 285.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.