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NCID-ZINC05955729

 MMsINC code: MMs02513193
Type: Neutral
Formula: C20H22N4O3
SMILES:   O1CCN(CC1)CCCNc1c2c(nc3c1cccc3)cccc2[N+](=O)[O-]
InChI:   InChI=1/C20H22N4O3/c25-24(26)18-8-3-7-17-19(18)20(15-5-1-2-6-16(15)22-17)21-9-4-10-23-11-13-27-14-12-23/h1-3,5-8H,4,9-14H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.79793  SlogP: 3.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569571  Sterimol/B1: 2.66309  Sterimol/B2: 3.63101  Sterimol/B3: 3.65329
  Sterimol/B4: 9.59279  Sterimol/L: 16.1742 
 
 Surface and Volume Properties
  Accessible surface: 603.554  Positive charged surface: 398.026  Negative charged surface: 196.934  Volume: 343
  Hydrophobic surface: 493.779  Hydrophilic surface: 109.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02513194
NCID-ZINC05955729