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ENAMINE-ZINC06586164

 MMsINC code: MMs01678296
Type: Neutral
Formula: C20H23N5O4
SMILES:   O=C1N(CC2=Nc3c(cccc3)C(=O)N2CC(=O)N)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C20H23N5O4/c1-12-6-8-20(9-7-12)18(28)25(19(29)23-20)11-16-22-14-5-3-2-4-13(14)17(27)24(16)10-15(21)26/h2-5,12H,6-11H2,1H3,(H2,21,26)(H,23,29)/t12-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.435 g/mol  logS: -4.79433  SlogP: 1.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162898  Sterimol/B1: 2.11866  Sterimol/B2: 6.35012  Sterimol/B3: 6.39736
  Sterimol/B4: 7.45857  Sterimol/L: 14.4758 
 
 Surface and Volume Properties
  Accessible surface: 617.964  Positive charged surface: 398.25  Negative charged surface: 219.714  Volume: 361.375
  Hydrophobic surface: 374.478  Hydrophilic surface: 243.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.