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COMGENEX-ZINC04752466

 MMsINC code: MMs01157199
Type: Neutral
Formula: C23H33N3O3
SMILES:   O(C(=O)CNC(=O)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C(C)C)C)CC
InChI:   InChI=1/C23H33N3O3/c1-6-29-22(27)14-24-23(28)26(19(5)17(2)3)16-21-11-8-12-25(21)15-20-10-7-9-18(4)13-20/h7-13,17,19H,6,14-16H2,1-5H3,(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -3.79155  SlogP: 4.49682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160906  Sterimol/B1: 3.91277  Sterimol/B2: 4.35617  Sterimol/B3: 5.22756
  Sterimol/B4: 8.22711  Sterimol/L: 17.8703 
 
 Surface and Volume Properties
  Accessible surface: 699.214  Positive charged surface: 459.704  Negative charged surface: 239.509  Volume: 416.375
  Hydrophobic surface: 550.321  Hydrophilic surface: 148.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.