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COMGENEX-ZINC06773944

 MMsINC code: MMs01205921
Type: Tautomer
Formula: C24H29N3O3
SMILES:   o1c(ccc1C(=O)NCC(C)C)CN1CCn2c(ccc2)C1c1ccccc1OC
InChI:   InChI=1/C24H29N3O3/c1-17(2)15-25-24(28)22-11-10-18(30-22)16-27-14-13-26-12-6-8-20(26)23(27)19-7-4-5-9-21(19)29-3/h4-12,17,23H,13-16H2,1-3H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.26287  SlogP: 4.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108682  Sterimol/B1: 3.30794  Sterimol/B2: 4.96601  Sterimol/B3: 5.50559
  Sterimol/B4: 6.77606  Sterimol/L: 17.4373 
 
 Surface and Volume Properties
  Accessible surface: 708.231  Positive charged surface: 484.838  Negative charged surface: 223.393  Volume: 408.625
  Hydrophobic surface: 589.474  Hydrophilic surface: 118.757
 
 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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Parent related molecule:


MMs01205920
COMGENEX-ZINC06773944