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PUBCHEM-ZINC04363892

 MMsINC code: MMs03116505
Type: Neutral
Formula: C19H26N4O3
SMILES:   O(CCCCC)c1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C19H26N4O3/c1-2-3-4-14-26-17-8-6-16(7-9-17)22-19(25)18(24)21-10-5-12-23-13-11-20-15-23/h6-9,11,13,15H,2-5,10,12,14H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -3.86368  SlogP: 2.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166705  Sterimol/B1: 3.0524  Sterimol/B2: 3.81403  Sterimol/B3: 4.13641
  Sterimol/B4: 4.34455  Sterimol/L: 25.2854 
 
 Surface and Volume Properties
  Accessible surface: 707.718  Positive charged surface: 512.824  Negative charged surface: 194.895  Volume: 359.5
  Hydrophobic surface: 542.388  Hydrophilic surface: 165.33
 
 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.