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CHEMBRIDGE-ZINC02701473

 MMsINC code: MMs00713586
Type: Ionized
Formula: C28H24N3O4-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1CN(Cc1ccccc1)C(=O)\C=C\C(=O)[O-])-c1c
cccc1
InChI:   InChI=1/C28H25N3O4/c1-35-25-14-12-22(13-15-25)28-23(20-31(29-28)24-10-6-3-7-11-24)19-30(26(32)16-17-27(33)34)18-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H,33,34)/p-1/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.517 g/mol  logS: -6.5545  SlogP: 3.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348739  Sterimol/B1: 2.42169  Sterimol/B2: 5.26201  Sterimol/B3: 8.17265
  Sterimol/B4: 12.1074  Sterimol/L: 16.8274 
 
 Surface and Volume Properties
  Accessible surface: 780.749  Positive charged surface: 420.647  Negative charged surface: 360.102  Volume: 457
  Hydrophobic surface: 620.209  Hydrophilic surface: 160.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00713585
CHEMBRIDGE-ZINC02701473