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CHEMDIV-ZINC04792571

 MMsINC code: MMs00956523
Type: Neutral
Formula: C23H27N5O5
SMILES:   O(C)c1cc2c(NC(=O)N(CCCC(=O)N3CCN(CC3)c3ncccc3)C2=O)cc1OC
InChI:   InChI=1/C23H27N5O5/c1-32-18-14-16-17(15-19(18)33-2)25-23(31)28(22(16)30)9-5-7-21(29)27-12-10-26(11-13-27)20-6-3-4-8-24-20/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.499 g/mol  logS: -3.00665  SlogP: 2.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351551  Sterimol/B1: 2.1122  Sterimol/B2: 3.78124  Sterimol/B3: 3.93196
  Sterimol/B4: 7.43155  Sterimol/L: 23.4845 
 
 Surface and Volume Properties
  Accessible surface: 751.507  Positive charged surface: 579.346  Negative charged surface: 172.162  Volume: 419.75
  Hydrophobic surface: 591.617  Hydrophilic surface: 159.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.