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ASINEX-ZINC00792645

 MMsINC code: MMs00165409
Type: Neutral
Formula: C27H29N3O3
SMILES:   Oc1ccc(N(C(=O)c2ncccc2)C2(CCCCC2)C(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C27H29N3O3/c1-19-9-8-10-20(2)24(19)29-26(33)27(16-5-3-6-17-27)30(21-12-14-22(31)15-13-21)25(32)23-11-4-7-18-28-23/h4,7-15,18,31H,3,5-6,16-17H2,1-2H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.547 g/mol  logS: -5.57022  SlogP: 5.39244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301914  Sterimol/B1: 2.83485  Sterimol/B2: 4.22887  Sterimol/B3: 5.49308
  Sterimol/B4: 9.27859  Sterimol/L: 14.2922 
 
 Surface and Volume Properties
  Accessible surface: 637.338  Positive charged surface: 391.823  Negative charged surface: 245.515  Volume: 428.375
  Hydrophobic surface: 543.697  Hydrophilic surface: 93.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.