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PUBCHEM-ZINC04198649

 MMsINC code: MMs03098281
Type: Neutral
Formula: C23H31N5O3
SMILES:   o1nc(nc1-c1cc(ccc1)C)CC(=O)N1CC(N(CC1)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C23H31N5O3/c1-16-7-6-8-18(13-16)22-25-20(26-31-22)14-21(29)27-11-12-28(17(2)15-27)23(30)24-19-9-4-3-5-10-19/h6-8,13,17,19H,3-5,9-12,14-15H2,1-2H3,(H,24,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -5.61425  SlogP: 3.16249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397256  Sterimol/B1: 3.48584  Sterimol/B2: 3.86428  Sterimol/B3: 5.39262
  Sterimol/B4: 5.47384  Sterimol/L: 23.8276 
 
 Surface and Volume Properties
  Accessible surface: 744.837  Positive charged surface: 525.851  Negative charged surface: 218.986  Volume: 412.375
  Hydrophobic surface: 624.727  Hydrophilic surface: 120.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.