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IBS-ZINC02398172

 MMsINC code: MMs01850909
Type: Neutral
Formula: C24H27N5O
SMILES:   O(CC)c1cc2c3ncnc(N4CC(N(CC4)c4cc(ccc4)C)C)c3[nH]c2cc1
InChI:   InChI=1/C24H27N5O/c1-4-30-19-8-9-21-20(13-19)22-23(27-21)24(26-15-25-22)28-10-11-29(17(3)14-28)18-7-5-6-16(2)12-18/h5-9,12-13,15,17,27H,4,10-11,14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -5.6811  SlogP: 4.53332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327968  Sterimol/B1: 3.79838  Sterimol/B2: 4.02504  Sterimol/B3: 4.26453
  Sterimol/B4: 7.33779  Sterimol/L: 21.1623 
 
 Surface and Volume Properties
  Accessible surface: 698.434  Positive charged surface: 489.983  Negative charged surface: 203.534  Volume: 398
  Hydrophobic surface: 561.44  Hydrophilic surface: 136.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.