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ENAMINE-ZINC03354735

 MMsINC code: MMs01391930
Type: Neutral
Formula: C22H24N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1ccc(cc1)C(C)
(C)C
InChI:   InChI=1/C22H24N4O4/c1-13-18(20(27)24-16-6-5-7-17(12-16)26(29)30)19(25-21(28)23-13)14-8-10-15(11-9-14)22(2,3)4/h5-12,18-19H,1H2,2-4H3,(H,24,27)(H2,23,25,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -6.64557  SlogP: 4.1103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752599  Sterimol/B1: 3.02263  Sterimol/B2: 4.09464  Sterimol/B3: 4.55111
  Sterimol/B4: 7.88981  Sterimol/L: 19.574 
 
 Surface and Volume Properties
  Accessible surface: 666.463  Positive charged surface: 362.828  Negative charged surface: 303.635  Volume: 381.5
  Hydrophobic surface: 395.139  Hydrophilic surface: 271.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.