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ENAMINE-ZINC03516696

 MMsINC code: MMs01486507
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCC=C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H20N4O4/c1-3-11-21-18(27)22-16(25)12-24-17(26)20(2,23-19(24)28)15-10-6-8-13-7-4-5-9-14(13)15/h3-10H,1,11-12H2,2H3,(H,23,28)(H2,21,22,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.90481  SlogP: 1.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054238  Sterimol/B1: 2.0802  Sterimol/B2: 4.84704  Sterimol/B3: 5.55022
  Sterimol/B4: 5.92079  Sterimol/L: 19.5389 
 
 Surface and Volume Properties
  Accessible surface: 639.076  Positive charged surface: 367.836  Negative charged surface: 262.336  Volume: 346.5
  Hydrophobic surface: 385.183  Hydrophilic surface: 253.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.