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IBS-ZINC02362371

 MMsINC code: MMs01843604
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCCCC1
InChI:   InChI=1/C25H27N3O3/c1-27-17-18(19-10-4-6-12-22(19)27)16-21(25(30)28-14-8-3-9-15-28)26-24(29)20-11-5-7-13-23(20)31-2/h4-7,10-13,16-17H,3,8-9,14-15H2,1-2H3,(H,26,29)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.9253  SlogP: 4.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183521  Sterimol/B1: 3.68377  Sterimol/B2: 4.43206  Sterimol/B3: 5.9571
  Sterimol/B4: 9.14312  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 702.201  Positive charged surface: 482.977  Negative charged surface: 213.722  Volume: 414.75
  Hydrophobic surface: 646.103  Hydrophilic surface: 56.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.