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IBS-ZINC02297916

 MMsINC code: MMs01826804
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(NCCC=1CCCCC=1)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C26H27N5O/c1-17-11-13-19(14-12-17)31-24(27)22(26(32)28-16-15-18-7-3-2-4-8-18)23-25(31)30-21-10-6-5-9-20(21)29-23/h5-7,9-14H,2-4,8,15-16,27H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.98981  SlogP: 5.08462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309718  Sterimol/B1: 2.42677  Sterimol/B2: 2.96697  Sterimol/B3: 4.43975
  Sterimol/B4: 12.0893  Sterimol/L: 20.208 
 
 Surface and Volume Properties
  Accessible surface: 758.457  Positive charged surface: 491.333  Negative charged surface: 267.124  Volume: 423.625
  Hydrophobic surface: 622.976  Hydrophilic surface: 135.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.