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COMGENEX-ZINC04354213

 MMsINC code: MMs01131950
Type: Neutral
Formula: C25H37N3O3
SMILES:   O1CCN(CC1)CCN(Cc1n(ccc1)Cc1cc(OC)ccc1)CC(O)CCC=C
InChI:   InChI=1/C25H37N3O3/c1-3-4-9-24(29)21-27(13-12-26-14-16-31-17-15-26)20-23-8-6-11-28(23)19-22-7-5-10-25(18-22)30-2/h3,5-8,10-11,18,24,29H,1,4,9,12-17,19-21H2,2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.589 g/mol  logS: -2.75841  SlogP: 3.5391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174856  Sterimol/B1: 2.30562  Sterimol/B2: 7.65306  Sterimol/B3: 7.78393
  Sterimol/B4: 7.9386  Sterimol/L: 16.333 
 
 Surface and Volume Properties
  Accessible surface: 758.951  Positive charged surface: 556.707  Negative charged surface: 202.244  Volume: 450.375
  Hydrophobic surface: 619.628  Hydrophilic surface: 139.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01131951
COMGENEX-ZINC04354213