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ENAMINE-ZINC03535197

 MMsINC code: MMs01495847
Type: Neutral
Formula: C20H26N4O5
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)COC(=O)c1ccccc1)CCCC
InChI:   InChI=1/C20H26N4O5/c1-3-5-12-23(15(25)13-29-19(27)14-9-7-6-8-10-14)16-17(21)24(11-4-2)20(28)22-18(16)26/h6-10H,3-5,11-13,21H2,1-2H3,(H,22,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -4.23456  SlogP: 1.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869355  Sterimol/B1: 2.39577  Sterimol/B2: 3.9808  Sterimol/B3: 4.69614
  Sterimol/B4: 11.2385  Sterimol/L: 18.7237 
 
 Surface and Volume Properties
  Accessible surface: 700.525  Positive charged surface: 444.472  Negative charged surface: 256.053  Volume: 379.5
  Hydrophobic surface: 457.358  Hydrophilic surface: 243.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.