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COMGENEX-ZINC06688506

 MMsINC code: MMs01183470
Type: Neutral
Formula: C22H24N6O3
SMILES:   O1CCOC1CN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C22H23N6O3/c1-26-18-6-3-2-5-17(18)25-20(26)14-27(15-21-30-11-12-31-21)22(29)16-7-8-19(23-13-16)28-10-4-9-24-28/h2-10,13,21,24H,11-12,14-15H2,1H3/q-1/p+1

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Potential Energy
Epot(MMFF94)=99.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.473 g/mol  logS: -2.47274  SlogP: 2.02839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798357  Sterimol/B1: 2.23499  Sterimol/B2: 5.09982  Sterimol/B3: 6.16803
  Sterimol/B4: 7.14331  Sterimol/L: 18.3969 
 
 Surface and Volume Properties
  Accessible surface: 686.296  Positive charged surface: 455.016  Negative charged surface: 231.28  Volume: 399.875
  Hydrophobic surface: 512.956  Hydrophilic surface: 173.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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: 0
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Ions/Tautomers related molecules


MMs01183471
COMGENEX-ZINC06688506