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ASINEX-ZINC00921798

 MMsINC code: MMs00221546
Type: Neutral
Formula: C29H34N4O3
SMILES:   O(C)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(C)C)C(=O)c2nccnc2)c
c1
InChI:   InChI=1/C29H34N4O3/c1-20(2)21-9-11-22(12-10-21)27(28(34)32-23-7-5-4-6-8-23)33(24-13-15-25(36-3)16-14-24)29(35)26-19-30-17-18-31-26/h9-20,23,27H,4-8H2,1-3H3,(H,32,34)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.616 g/mol  logS: -5.85187  SlogP: 5.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.534445  Sterimol/B1: 3.19602  Sterimol/B2: 4.0434  Sterimol/B3: 9.24257
  Sterimol/B4: 9.7752  Sterimol/L: 15.6823 
 
 Surface and Volume Properties
  Accessible surface: 787.364  Positive charged surface: 602.329  Negative charged surface: 185.036  Volume: 478.875
  Hydrophobic surface: 683.289  Hydrophilic surface: 104.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.