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ENAMINE-ZINC03217197

 MMsINC code: MMs01310871
Type: Neutral
Formula: C23H23N6O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc
3)C
InChI:   InChI=1/C23H22N6O3/c1-4-29-17-8-6-5-7-15(17)16-11-14(9-10-18(16)29)25-19(30)12-28-13-24-21-20(28)22(31)27(3)23(32)26(21)2/h5-11,13H,4,12H2,1-3H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.476 g/mol  logS: -5.01817  SlogP: 3.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739102  Sterimol/B1: 2.59831  Sterimol/B2: 3.83455  Sterimol/B3: 4.91009
  Sterimol/B4: 8.24526  Sterimol/L: 17.9121 
 
 Surface and Volume Properties
  Accessible surface: 682.483  Positive charged surface: 475.267  Negative charged surface: 196.56  Volume: 401.875
  Hydrophobic surface: 507.072  Hydrophilic surface: 175.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules


MMs01310872
ENAMINE-ZINC03217197