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CHEMBLOCK-ZINC06645976

 MMsINC code: MMs00581285
Type: Ionized
Formula: C26H28NO+
SMILES:   O=C(C(C([NH+]1CCCCC1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO/c28-26(23-17-9-3-10-18-23)24(21-13-5-1-6-14-21)25(22-15-7-2-8-16-22)27-19-11-4-12-20-27/h1-3,5-10,13-18,24-25H,4,11-12,19-20H2/p+1/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.516 g/mol  logS: -5.78927  SlogP: 4.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293965  Sterimol/B1: 2.53472  Sterimol/B2: 3.97592  Sterimol/B3: 7.71026
  Sterimol/B4: 7.93954  Sterimol/L: 15.2589 
 
 Surface and Volume Properties
  Accessible surface: 632.418  Positive charged surface: 420.191  Negative charged surface: 212.227  Volume: 398.375
  Hydrophobic surface: 604.648  Hydrophilic surface: 27.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00581284
CHEMBLOCK-ZINC06645976