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CHEMDIV-ZINC04731083

 MMsINC code: MMs00945337
Type: Neutral
Formula: C20H24N4O5
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C20H24N4O5/c1-2-29-20(28)14-6-5-9-23(11-14)18(26)10-21-17(25)12-24-13-22-16-8-4-3-7-15(16)19(24)27/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,21,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -3.26513  SlogP: 0.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395509  Sterimol/B1: 2.02808  Sterimol/B2: 3.64583  Sterimol/B3: 4.62897
  Sterimol/B4: 8.00097  Sterimol/L: 22.2471 
 
 Surface and Volume Properties
  Accessible surface: 695.344  Positive charged surface: 481.3  Negative charged surface: 214.044  Volume: 368.5
  Hydrophobic surface: 491.577  Hydrophilic surface: 203.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.