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ASINEX-ZINC04240548

 MMsINC code: MMs00321210
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1ccc(cc1)CC
InChI:   InChI=1/C25H27N3O3/c1-2-18-11-13-21(14-12-18)28(25(30)22-10-6-16-31-22)23(19-7-5-15-26-17-19)24(29)27-20-8-3-4-9-20/h5-7,10-17,20,23H,2-4,8-9H2,1H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.62784  SlogP: 4.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126571  Sterimol/B1: 2.94759  Sterimol/B2: 4.39215  Sterimol/B3: 5.93071
  Sterimol/B4: 7.70789  Sterimol/L: 16.7171 
 
 Surface and Volume Properties
  Accessible surface: 656.358  Positive charged surface: 438.116  Negative charged surface: 218.241  Volume: 408
  Hydrophobic surface: 580.973  Hydrophilic surface: 75.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.