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PUBCHEM-ZINC04965932

 MMsINC code: MMs03186548
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C21H28N4O3/c1-4-27-17-6-7-19(28-5-2)18(14-17)24-20(26)16-9-12-25(13-10-16)21-22-11-8-15(3)23-21/h6-8,11,14,16H,4-5,9-10,12-13H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.19075  SlogP: 3.43752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579175  Sterimol/B1: 1.969  Sterimol/B2: 4.06192  Sterimol/B3: 4.62173
  Sterimol/B4: 11.6187  Sterimol/L: 19.3301 
 
 Surface and Volume Properties
  Accessible surface: 713.871  Positive charged surface: 543.576  Negative charged surface: 170.295  Volume: 381.125
  Hydrophobic surface: 599.423  Hydrophilic surface: 114.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.