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PUBCHEM-ZINC04185271

 MMsINC code: MMs03097013
Type: Neutral
Formula: C31H33N5O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)\C=C\c1ccccc1)c1ccccc1)CC(=O)NCCc1n
cccc1
InChI:   InChI=1/C31H33N5O3/c37-28(33-20-16-26-11-7-8-19-32-26)23-35-24-36(27-12-5-2-6-13-27)31(30(35)39)17-21-34(22-18-31)29(38)15-14-25-9-3-1-4-10-25/h1-15,19H,16-18,20-24H2,(H,33,37)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.637 g/mol  logS: -5.02261  SlogP: 3.12117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440977  Sterimol/B1: 2.56807  Sterimol/B2: 3.84312  Sterimol/B3: 5.51304
  Sterimol/B4: 9.90352  Sterimol/L: 24.6303 
 
 Surface and Volume Properties
  Accessible surface: 868.73  Positive charged surface: 561.867  Negative charged surface: 306.863  Volume: 509.125
  Hydrophobic surface: 758.397  Hydrophilic surface: 110.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.