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CHEMDIV-ZINC02960495

 MMsINC code: MMs00898667
Type: Neutral
Formula: C26H28N6O
SMILES:   O=C(NCc1ncccc1)C1CCCN(C1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C26H28N6O/c33-25(28-18-23-10-4-5-13-27-23)21-9-8-14-30(19-21)20-22-17-29-32(24-11-2-1-3-12-24)26(22)31-15-6-7-16-31/h1-7,10-13,15-17,21H,8-9,14,18-20H2,(H,28,33)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.551 g/mol  logS: -3.0267  SlogP: 4.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064444  Sterimol/B1: 2.45673  Sterimol/B2: 3.41579  Sterimol/B3: 5.4425
  Sterimol/B4: 6.96426  Sterimol/L: 21.2436 
 
 Surface and Volume Properties
  Accessible surface: 743.791  Positive charged surface: 485.353  Negative charged surface: 258.438  Volume: 438.25
  Hydrophobic surface: 647.339  Hydrophilic surface: 96.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00898668
CHEMDIV-ZINC02960495