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ENAMINE-ZINC03419801

 MMsINC code: MMs01431223
Type: Neutral
Formula: C18H20N4O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC(=O)NCCC)=O)CCC2
InChI:   InChI=1/C18H20N4O5/c1-2-7-19-18(26)21-15(23)10-27-17(25)11-5-6-12-13(9-11)20-14-4-3-8-22(14)16(12)24/h5-6,9H,2-4,7-8,10H2,1H3,(H2,19,21,23,26)

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Potential Energy
Epot(MMFF94)=36.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -3.6298  SlogP: 1.3588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592082  Sterimol/B1: 2.60339  Sterimol/B2: 2.89117  Sterimol/B3: 3.75892
  Sterimol/B4: 4.87019  Sterimol/L: 23.9627 
 
 Surface and Volume Properties
  Accessible surface: 659.386  Positive charged surface: 454.123  Negative charged surface: 205.263  Volume: 337.375
  Hydrophobic surface: 431.3  Hydrophilic surface: 228.086
 
 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.