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ENAMINE-ZINC06581903

 MMsINC code: MMs01677038
Type: Neutral
Formula: C21H24N6O3
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)c1ncc(nc1)C)Cc1ccccc1
InChI:   InChI=1/C21H24N6O3/c1-3-4-10-26-18(22)17(19(28)25-21(26)30)27(13-15-8-6-5-7-9-15)20(29)16-12-23-14(2)11-24-16/h5-9,11-12H,3-4,10,13,22H2,1-2H3,(H,25,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -3.01534  SlogP: 2.17352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826433  Sterimol/B1: 3.12668  Sterimol/B2: 3.64966  Sterimol/B3: 4.28377
  Sterimol/B4: 8.6501  Sterimol/L: 17.2545 
 
 Surface and Volume Properties
  Accessible surface: 667.329  Positive charged surface: 447.733  Negative charged surface: 219.596  Volume: 380.375
  Hydrophobic surface: 467.987  Hydrophilic surface: 199.342
 
 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.