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ASINEX-ZINC04910422

 MMsINC code: MMs00403514
Type: Neutral
Formula: C26H29N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1ccccc1CC=C
InChI:   InChI=1/C26H29N3O2/c1-3-10-20-11-5-8-14-24(20)31-17-9-16-29-23-13-7-6-12-22(23)27-26(29)21-18-25(30)28(19-21)15-4-2/h3-8,11-14,21H,1-2,9-10,15-19H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.23822  SlogP: 5.00217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158768  Sterimol/B1: 2.097  Sterimol/B2: 5.44665  Sterimol/B3: 7.66811
  Sterimol/B4: 9.74355  Sterimol/L: 15.9878 
 
 Surface and Volume Properties
  Accessible surface: 765.282  Positive charged surface: 480.602  Negative charged surface: 284.679  Volume: 431.125
  Hydrophobic surface: 604.296  Hydrophilic surface: 160.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.