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ASINEX-ZINC00931224

 MMsINC code: MMs00224746
Type: Neutral
Formula: C27H24N4O5
SMILES:   o1cccc1CN(C(C(=O)NCc1ccccc1)c1ccc(cc1)C(OC)=O)C(=O)c1nccnc1
InChI:   InChI=1/C27H24N4O5/c1-35-27(34)21-11-9-20(10-12-21)24(25(32)30-16-19-6-3-2-4-7-19)31(18-22-8-5-15-36-22)26(33)23-17-28-13-14-29-23/h2-15,17,24H,16,18H2,1H3,(H,30,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.512 g/mol  logS: -4.67123  SlogP: 4.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254063  Sterimol/B1: 2.43859  Sterimol/B2: 4.45419  Sterimol/B3: 8.53083
  Sterimol/B4: 8.76416  Sterimol/L: 17.6326 
 
 Surface and Volume Properties
  Accessible surface: 746.077  Positive charged surface: 482.448  Negative charged surface: 263.629  Volume: 451
  Hydrophobic surface: 626.967  Hydrophilic surface: 119.11
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.