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PUBCHEM-ZINC04345514

 MMsINC code: MMs03115208
Type: Neutral
Formula: C24H32N4O3
SMILES:   o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)CCC1CCCC1)C
InChI:   InChI=1/C24H32N4O3/c1-17-7-3-6-10-20(17)24-25-21(26-31-24)15-23(30)27-13-14-28(18(2)16-27)22(29)12-11-19-8-4-5-9-19/h3,6-7,10,18-19H,4-5,8-9,11-16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -6.98508  SlogP: 3.61719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491592  Sterimol/B1: 2.48186  Sterimol/B2: 3.83049  Sterimol/B3: 5.4146
  Sterimol/B4: 6.17153  Sterimol/L: 23.1244 
 
 Surface and Volume Properties
  Accessible surface: 749.993  Positive charged surface: 520.853  Negative charged surface: 229.14  Volume: 423.875
  Hydrophobic surface: 630.35  Hydrophilic surface: 119.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.