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PUBCHEM-ZINC02442736

 MMsINC code: MMs02887782
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(NC(CCCC(C)C)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C26H31N5O/c1-16(2)8-7-9-18(4)28-26(32)22-23-25(30-21-11-6-5-10-20(21)29-23)31(24(22)27)19-14-12-17(3)13-15-19/h5-6,10-16,18H,7-9,27H2,1-4H3,(H,28,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -7.93953  SlogP: 5.40892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846271  Sterimol/B1: 2.7075  Sterimol/B2: 5.00333  Sterimol/B3: 6.02404
  Sterimol/B4: 9.20918  Sterimol/L: 19.4935 
 
 Surface and Volume Properties
  Accessible surface: 758.887  Positive charged surface: 489.856  Negative charged surface: 269.031  Volume: 439.25
  Hydrophobic surface: 596.09  Hydrophilic surface: 162.797
 
 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.