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CHEMDIV-ZINC04004898

 MMsINC code: MMs00922502
Type: Neutral
Formula: C25H31N5O5
SMILES:   O(C)c1cc2c(NC(=O)N(CCCCCC(=O)N3CCN(CC3)c3ncccc3)C2=O)cc1OC
InChI:   InChI=1/C25H31N5O5/c1-34-20-16-18-19(17-21(20)35-2)27-25(33)30(24(18)32)11-7-3-4-9-23(31)29-14-12-28(13-15-29)22-8-5-6-10-26-22/h5-6,8,10,16-17H,3-4,7,9,11-15H2,1-2H3,(H,27,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.553 g/mol  logS: -3.41019  SlogP: 2.9957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309137  Sterimol/B1: 2.16772  Sterimol/B2: 3.98108  Sterimol/B3: 4.00752
  Sterimol/B4: 7.66024  Sterimol/L: 25.7495 
 
 Surface and Volume Properties
  Accessible surface: 817.396  Positive charged surface: 640.017  Negative charged surface: 177.38  Volume: 455.875
  Hydrophobic surface: 655.636  Hydrophilic surface: 161.76
 
 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.