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COMGENEX-ZINC06676949

 MMsINC code: MMs01179342
Type: Neutral
Formula: C24H23N4O3+
SMILES:   O1c2c(OCC1CN(C(=O)c1nc3c(cc1)cccc3)Cc1[nH+]ccn1C)cccc2
InChI:   InChI=1/C24H22N4O3/c1-27-13-12-25-23(27)15-28(14-18-16-30-21-8-4-5-9-22(21)31-18)24(29)20-11-10-17-6-2-3-7-19(17)26-20/h2-13,18H,14-16H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -4.28398  SlogP: 3.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579015  Sterimol/B1: 2.48931  Sterimol/B2: 2.64975  Sterimol/B3: 5.16436
  Sterimol/B4: 9.95432  Sterimol/L: 17.9168 
 
 Surface and Volume Properties
  Accessible surface: 669.036  Positive charged surface: 455.891  Negative charged surface: 207.622  Volume: 399.875
  Hydrophobic surface: 539.819  Hydrophilic surface: 129.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01179343
COMGENEX-ZINC06676949