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ASINEX-ZINC01771294

 MMsINC code: MMs00256649
Type: Tautomer
Formula: C25H28N2O4
SMILES:   O1CCN(CC1)CCN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,22,28H,11-16H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.99981  SlogP: 3.15284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747291  Sterimol/B1: 2.14615  Sterimol/B2: 3.15291  Sterimol/B3: 4.6647
  Sterimol/B4: 9.56668  Sterimol/L: 18.8954 
 
 Surface and Volume Properties
  Accessible surface: 693.228  Positive charged surface: 485.389  Negative charged surface: 207.84  Volume: 411.75
  Hydrophobic surface: 585.63  Hydrophilic surface: 107.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00256645
ASINEX-ZINC01771294