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ASINEX-ZINC01379973

 MMsINC code: MMs00252467
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1cccc(C)c1C
InChI:   InChI=1/C25H27N3O3/c1-17-8-5-12-21(18(17)2)28(25(30)22-13-7-15-31-22)23(19-9-6-14-26-16-19)24(29)27-20-10-3-4-11-20/h5-9,12-16,20,23H,3-4,10-11H2,1-2H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.27309  SlogP: 4.83384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148915  Sterimol/B1: 3.85004  Sterimol/B2: 4.00858  Sterimol/B3: 5.20208
  Sterimol/B4: 8.85945  Sterimol/L: 15.4224 
 
 Surface and Volume Properties
  Accessible surface: 656.798  Positive charged surface: 438.126  Negative charged surface: 218.672  Volume: 410.75
  Hydrophobic surface: 598.746  Hydrophilic surface: 58.052
 
 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.