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ASINEX-ZINC04909043

 MMsINC code: MMs00402843
Type: Neutral
Formula: C21H24N4O4
SMILES:   O=C(NC1CCN(CC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O4/c1-15-5-7-16(8-6-15)21(27)23-17-9-11-24(12-10-17)14-20(26)22-18-3-2-4-19(13-18)25(28)29/h2-8,13,17H,9-12,14H2,1H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -5.24186  SlogP: 2.73612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454399  Sterimol/B1: 3.36724  Sterimol/B2: 4.20487  Sterimol/B3: 4.36059
  Sterimol/B4: 6.72517  Sterimol/L: 21.2281 
 
 Surface and Volume Properties
  Accessible surface: 689.76  Positive charged surface: 410.271  Negative charged surface: 279.489  Volume: 371
  Hydrophobic surface: 535.92  Hydrophilic surface: 153.84
 
 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


MMs00402844
ASINEX-ZINC04909043