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PUBCHEM-ZINC05984461

 MMsINC code: MMs03476901
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(=O)NCc1ccccc1
InChI:   InChI=1/C23H21N3O4/c27-20(26-23(29)24-13-15-7-2-1-3-8-15)14-30-22(28)21-16-9-4-5-11-18(16)25-19-12-6-10-17(19)21/h1-5,7-9,11H,6,10,12-14H2,(H2,24,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.09774  SlogP: 3.17264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027327  Sterimol/B1: 3.47376  Sterimol/B2: 4.17475  Sterimol/B3: 5.84324
  Sterimol/B4: 6.11045  Sterimol/L: 20.8127 
 
 Surface and Volume Properties
  Accessible surface: 711.255  Positive charged surface: 428.564  Negative charged surface: 277.933  Volume: 381.625
  Hydrophobic surface: 551.924  Hydrophilic surface: 159.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.