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COMGENEX-ZINC06709197

 MMsINC code: MMs01190429
Type: Neutral
Formula: C21H28N4O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CNC(=O)C1CCCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C21H28N4O4/c26-20(15-3-1-2-4-15)22-14-19-23-17-13-16(21(27)28)5-6-18(17)25(19)8-7-24-9-11-29-12-10-24/h5-6,13,15H,1-4,7-12,14H2,(H,22,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.17461  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115071  Sterimol/B1: 3.09666  Sterimol/B2: 5.00868  Sterimol/B3: 5.01404
  Sterimol/B4: 9.75169  Sterimol/L: 17.4721 
 
 Surface and Volume Properties
  Accessible surface: 694.333  Positive charged surface: 511.212  Negative charged surface: 183.121  Volume: 385.375
  Hydrophobic surface: 516.578  Hydrophilic surface: 177.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.