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COMGENEX-ZINC05092043

 MMsINC code: MMs01173819
Type: Neutral
Formula: C25H33N3O3
SMILES:   O=C(N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C(CC)c1ccccc1
InChI:   InChI=1/C25H33N3O3/c1-4-6-16-28(25(31)22(5-2)20-10-8-7-9-11-20)18-24(30)26-17-23(29)27-21-14-12-19(3)13-15-21/h7-15,22H,4-6,16-18H2,1-3H3,(H,26,30)(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.8906  SlogP: 3.87222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552543  Sterimol/B1: 2.39758  Sterimol/B2: 3.62433  Sterimol/B3: 4.26828
  Sterimol/B4: 10.9425  Sterimol/L: 20.3285 
 
 Surface and Volume Properties
  Accessible surface: 769.838  Positive charged surface: 509.719  Negative charged surface: 260.118  Volume: 436.5
  Hydrophobic surface: 629.275  Hydrophilic surface: 140.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.