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COMGENEX-ZINC06766896

MMsINC code: MMs01202369

Type: Neutral
Formula: C21H26N4O3
SMILES:   o1cccc1-c1nc(N(C(C)C)CCC(=O)NCCOC)c2c(n1)cccc2
InChI:   InChI=1/C21H26N4O3/c1-15(2)25(12-10-19(26)22-11-14-27-3)21-16-7-4-5-8-17(16)23-20(24-21)18-9-6-13-28-18/h4-9,13,15H,10-12,14H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.47775  SlogP: 3.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774766  Sterimol/B1: 3.40087  Sterimol/B2: 4.08002  Sterimol/B3: 4.32851
  Sterimol/B4: 9.31327  Sterimol/L: 19.606 
 
 Surface and Volume Properties
  Accessible surface: 687.329  Positive charged surface: 470.783  Negative charged surface: 214.006  Volume: 374.75
  Hydrophobic surface: 569.66  Hydrophilic surface: 117.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.