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ENAMINE-ZINC05977884

 MMsINC code: MMs01649327
Type: Neutral
Formula: C18H22N4O5
SMILES:   O=C1N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C18H22N4O5/c1-2-12-7-9-18(10-8-12)16(24)21(17(25)20-18)11-15(23)19-13-3-5-14(6-4-13)22(26)27/h3-6,12H,2,7-11H2,1H3,(H,19,23)(H,20,25)/t12-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -5.32273  SlogP: 2.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883821  Sterimol/B1: 2.56342  Sterimol/B2: 3.26277  Sterimol/B3: 4.78977
  Sterimol/B4: 7.37505  Sterimol/L: 18.2209 
 
 Surface and Volume Properties
  Accessible surface: 610.781  Positive charged surface: 364.146  Negative charged surface: 246.635  Volume: 337.5
  Hydrophobic surface: 385.125  Hydrophilic surface: 225.656
 
 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: no related molecules available.