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PUBCHEM-ZINC04830576

 MMsINC code: MMs03176734
Type: Neutral
Formula: C19H27N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1N1CCCCC1)C
InChI:   InChI=1/C19H27N3O4/c1-11-8-13-14(9-12(11)2)22(18-17(25)16(24)15(10-23)26-18)19(20-13)21-6-4-3-5-7-21/h8-9,15-18,23-25H,3-7,10H2,1-2H3/t15-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -3.49432  SlogP: 1.35044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13524  Sterimol/B1: 2.33656  Sterimol/B2: 4.16454  Sterimol/B3: 4.22664
  Sterimol/B4: 10.3433  Sterimol/L: 14.5726 
 
 Surface and Volume Properties
  Accessible surface: 610.96  Positive charged surface: 449.461  Negative charged surface: 161.499  Volume: 348.75
  Hydrophobic surface: 448.49  Hydrophilic surface: 162.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.