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ANALYTICONDISCOVERY-ZINC04260093

 MMsINC code: MMs00034235
Type: Neutral
Formula: C19H26N4O4
SMILES:   O(C)c1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)NC(C)C)C1=O
InChI:   InChI=1/C19H26N4O4/c1-12(2)20-19(26)22-8-9-23-16(11-22)17(24)21-15(18(23)25)10-13-4-6-14(27-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,26)(H,21,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -2.56934  SlogP: 0.36687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484046  Sterimol/B1: 2.03975  Sterimol/B2: 3.09554  Sterimol/B3: 4.24562
  Sterimol/B4: 8.11542  Sterimol/L: 19.5078 
 
 Surface and Volume Properties
  Accessible surface: 635.413  Positive charged surface: 457.166  Negative charged surface: 178.247  Volume: 356.25
  Hydrophobic surface: 475.588  Hydrophilic surface: 159.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.