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CHEMDIV-ZINC03670313

 MMsINC code: MMs00916521
Type: Neutral
Formula: C26H28N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C26H28N4O3/c1-29(19-20-11-4-2-5-12-20)18-10-17-27-24(31)26(33)22-15-8-9-16-23(22)28-25(32)30(26)21-13-6-3-7-14-21/h2-9,11-16,33H,10,17-19H2,1H3,(H,27,31)(H,28,32)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -5.16201  SlogP: 4.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848547  Sterimol/B1: 3.83075  Sterimol/B2: 4.85195  Sterimol/B3: 5.69046
  Sterimol/B4: 8.49624  Sterimol/L: 18.563 
 
 Surface and Volume Properties
  Accessible surface: 740.259  Positive charged surface: 469.098  Negative charged surface: 271.16  Volume: 433.125
  Hydrophobic surface: 624.575  Hydrophilic surface: 115.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916522
CHEMDIV-ZINC03670313