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APOLLO-ZINC04288854

 MMsINC code: MMs00058553
Type: Neutral
Formula: C26H36N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(N(C(=O)C1CCCCC1)c1ncccc1)C
InChI:   InChI=1/C26H36N4O2/c1-21(20-28-16-18-29(19-17-28)23-12-6-7-13-24(23)32-2)30(25-14-8-9-15-27-25)26(31)22-10-4-3-5-11-22/h6-9,12-15,21-22H,3-5,10-11,16-20H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.6 g/mol  logS: -4.53469  SlogP: 4.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777168  Sterimol/B1: 2.28801  Sterimol/B2: 4.27298  Sterimol/B3: 6.74255
  Sterimol/B4: 6.86429  Sterimol/L: 20.2804 
 
 Surface and Volume Properties
  Accessible surface: 748.842  Positive charged surface: 575.059  Negative charged surface: 173.783  Volume: 449.5
  Hydrophobic surface: 690.815  Hydrophilic surface: 58.027
 
 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


MMs00058554
APOLLO-ZINC04288854