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PUBCHEM-ZINC06188056

 MMsINC code: MMs03589290
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C)c1cc(ccc1)-c1n(C)c(nc1)NC(=O)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C21H28N4O3/c1-25-18(15-7-6-10-17(13-15)28-2)14-22-21(25)24-20(27)12-11-19(26)23-16-8-4-3-5-9-16/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,23,26)(H,22,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.54005  SlogP: 3.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126427  Sterimol/B1: 2.56523  Sterimol/B2: 2.93223  Sterimol/B3: 3.90315
  Sterimol/B4: 5.89397  Sterimol/L: 23.4086 
 
 Surface and Volume Properties
  Accessible surface: 702.621  Positive charged surface: 538.291  Negative charged surface: 164.33  Volume: 381.125
  Hydrophobic surface: 585.03  Hydrophilic surface: 117.591
 
 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.