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COMGENEX-ZINC06874244

 MMsINC code: MMs01220857
Type: Neutral
Formula: C21H29N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1CCC)-c1ccc(OC)cc1)CCC
InChI:   InChI=1/C21H29N3O3/c1-4-6-18-20(21(25)23-12-14-27-15-13-23)19(7-5-2)24(22-18)16-8-10-17(26-3)11-9-16/h8-11H,4-7,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.98155  SlogP: 3.25824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148563  Sterimol/B1: 2.42845  Sterimol/B2: 4.49747  Sterimol/B3: 4.56805
  Sterimol/B4: 9.31081  Sterimol/L: 15.9391 
 
 Surface and Volume Properties
  Accessible surface: 652.133  Positive charged surface: 488.102  Negative charged surface: 164.031  Volume: 377.125
  Hydrophobic surface: 548.556  Hydrophilic surface: 103.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.