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ASINEX-ZINC04998845

 MMsINC code: MMs00427957
Type: Neutral
Formula: C24H33N3O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C24H33N3O3/c1-17-7-9-21(10-8-17)27-16-19(15-22(27)28)24(30)26-13-11-18(12-14-26)23(29)25-20-5-3-2-4-6-20/h7-10,18-20H,2-6,11-16H2,1H3,(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -3.76129  SlogP: 3.03542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289535  Sterimol/B1: 3.03795  Sterimol/B2: 3.28822  Sterimol/B3: 3.7819
  Sterimol/B4: 7.3655  Sterimol/L: 21.9721 
 
 Surface and Volume Properties
  Accessible surface: 720.352  Positive charged surface: 516.036  Negative charged surface: 204.315  Volume: 413.375
  Hydrophobic surface: 621.641  Hydrophilic surface: 98.711
 
 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.