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CHEMBRIDGE-ZINC04978063

 MMsINC code: MMs00816888
Type: Neutral
Formula: C18H20N4O4
SMILES:   O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCNCC3)cc2)ccc1
InChI:   InChI=1/C18H20N4O4/c1-26-15-4-2-3-14(12-15)20-18(23)13-5-6-16(17(11-13)22(24)25)21-9-7-19-8-10-21/h2-6,11-12,19H,7-10H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.382 g/mol  logS: -4.03867  SlogP: 2.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352972  Sterimol/B1: 3.32967  Sterimol/B2: 3.99557  Sterimol/B3: 4.02092
  Sterimol/B4: 5.80045  Sterimol/L: 18.6969 
 
 Surface and Volume Properties
  Accessible surface: 599.663  Positive charged surface: 402.597  Negative charged surface: 197.066  Volume: 327.75
  Hydrophobic surface: 444.812  Hydrophilic surface: 154.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00816889
CHEMBRIDGE-ZINC04978063