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IBS-ZINC02410840

 MMsINC code: MMs01855133
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(NC(CCc1ccccc1)C)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3
InChI:   InChI=1/C26H31N5O/c1-17(2)15-16-31-24(27)22(23-25(31)30-21-12-8-7-11-20(21)29-23)26(32)28-18(3)13-14-19-9-5-4-6-10-19/h4-12,17-18H,13-16,27H2,1-3H3,(H,28,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.64245  SlogP: 5.23027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153266  Sterimol/B1: 2.84401  Sterimol/B2: 5.0039  Sterimol/B3: 5.55207
  Sterimol/B4: 10.7901  Sterimol/L: 18.5662 
 
 Surface and Volume Properties
  Accessible surface: 781.767  Positive charged surface: 492.908  Negative charged surface: 288.859  Volume: 443.25
  Hydrophobic surface: 616.758  Hydrophilic surface: 165.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.