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CHEMBRIDGE-ZINC03879206

 MMsINC code: MMs00756144
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C18H21N3O4/c1-25-17-12-14(11-16(18(17)22)21(23)24)13-19-7-9-20(10-8-19)15-5-3-2-4-6-15/h2-6,11-12,22H,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.60558  SlogP: 2.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109125  Sterimol/B1: 2.46184  Sterimol/B2: 3.67613  Sterimol/B3: 4.89095
  Sterimol/B4: 8.55344  Sterimol/L: 16.4068 
 
 Surface and Volume Properties
  Accessible surface: 592.475  Positive charged surface: 391.472  Negative charged surface: 201.003  Volume: 317.875
  Hydrophobic surface: 445.265  Hydrophilic surface: 147.21
 
 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


MMs00756145
CHEMBRIDGE-ZINC03879206