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ASINEX-ZINC01264574

MMsINC code: MMs00234158

Type: Neutral
Formula: C24H27N3O3
SMILES:   O(CC)c1cc2C=C(CN(C(=O)c3cccnc3)C3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C24H27N3O3/c1-2-30-21-10-11-22-18(14-21)13-19(23(28)26-22)16-27(20-8-4-3-5-9-20)24(29)17-7-6-12-25-15-17/h6-7,10-15,20H,2-5,8-9,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=290.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.64985  SlogP: 4.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059893  Sterimol/B1: 3.64747  Sterimol/B2: 4.76369  Sterimol/B3: 4.9086
  Sterimol/B4: 6.26681  Sterimol/L: 18.7433 
 
 Surface and Volume Properties
  Accessible surface: 660.461  Positive charged surface: 456  Negative charged surface: 204.461  Volume: 388
  Hydrophobic surface: 544.463  Hydrophilic surface: 115.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.