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COMGENEX-ZINC04765608

 MMsINC code: MMs01159168
Type: Neutral
Formula: C21H23N5O4
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H23N5O4/c1-24(2)12-11-22-21(27)20-14-19(15-5-4-6-18(13-15)30-3)23-25(20)16-7-9-17(10-8-16)26(28)29/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -4.97152  SlogP: 2.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027055  Sterimol/B1: 2.31584  Sterimol/B2: 4.01578  Sterimol/B3: 4.3143
  Sterimol/B4: 10.9903  Sterimol/L: 19.3074 
 
 Surface and Volume Properties
  Accessible surface: 715.174  Positive charged surface: 463.774  Negative charged surface: 251.4  Volume: 381.625
  Hydrophobic surface: 568.827  Hydrophilic surface: 146.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01159169
COMGENEX-ZINC04765608