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PUBCHEM-ZINC05975165

 MMsINC code: MMs03470839
Type: Neutral
Formula: C19H28N4O3
SMILES:   O1C(CO)C(O)CC1n1c2nccc(NC3CCCCCCC3)c2nc1
InChI:   InChI=1/C19H28N4O3/c24-11-16-15(25)10-17(26-16)23-12-21-18-14(8-9-20-19(18)23)22-13-6-4-2-1-3-5-7-13/h8-9,12-13,15-17,24-25H,1-7,10-11H2,(H,20,22)/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -3.94445  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601815  Sterimol/B1: 3.3334  Sterimol/B2: 3.41679  Sterimol/B3: 4.71817
  Sterimol/B4: 4.999  Sterimol/L: 17.8503 
 
 Surface and Volume Properties
  Accessible surface: 624.518  Positive charged surface: 488.597  Negative charged surface: 135.921  Volume: 348.75
  Hydrophobic surface: 468.38  Hydrophilic surface: 156.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.