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CHEMBLOCK-ZINC04575472

 MMsINC code: MMs00557841
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)c1cc([N+](=O)[O-])c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C19H21N3O4/c1-20-9-11-21(12-10-20)17-8-5-15(13-18(17)22(24)25)19(23)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.27244  SlogP: 2.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442456  Sterimol/B1: 3.24789  Sterimol/B2: 3.64634  Sterimol/B3: 4.1762
  Sterimol/B4: 5.98181  Sterimol/L: 18.2068 
 
 Surface and Volume Properties
  Accessible surface: 589.157  Positive charged surface: 407.199  Negative charged surface: 181.959  Volume: 332.125
  Hydrophobic surface: 468.382  Hydrophilic surface: 120.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00557842
CHEMBLOCK-ZINC04575472