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ENAMINE-ZINC05798127

MMsINC code: MMs01640408

Type: Neutral
Formula: C20H28N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCC(C)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H28N4O4/c1-12(2)10-21-18(27)22-16(25)11-24-17(26)20(5,23-19(24)28)15-8-6-14(7-9-15)13(3)4/h6-9,12-13H,10-11H2,1-5H3,(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)=36.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -4.76581  SlogP: 2.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388449  Sterimol/B1: 2.54998  Sterimol/B2: 4.13338  Sterimol/B3: 5.01138
  Sterimol/B4: 5.54045  Sterimol/L: 22.0529 
 
 Surface and Volume Properties
  Accessible surface: 694.697  Positive charged surface: 461.074  Negative charged surface: 233.622  Volume: 378.375
  Hydrophobic surface: 421.134  Hydrophilic surface: 273.563
 
 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.