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CHEMBLOCK-ZINC04722583

 MMsINC code: MMs00573846
Type: Ionized
Formula: C28H27N2O2+
SMILES:   O=C1N(C(=O)C2C1C([NH+]1C2CCC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c31-27-24-22-17-10-18-29(22)26(25(24)28(32)30(27)21-15-8-3-9-16-21)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-26H,10,17-18H2/p+1/t22-,24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.536 g/mol  logS: -5.57664  SlogP: 3.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110907  Sterimol/B1: 2.43127  Sterimol/B2: 3.4281  Sterimol/B3: 4.0963
  Sterimol/B4: 10.4355  Sterimol/L: 17.7141 
 
 Surface and Volume Properties
  Accessible surface: 669.125  Positive charged surface: 421.839  Negative charged surface: 247.287  Volume: 425.5
  Hydrophobic surface: 611.737  Hydrophilic surface: 57.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00573845
CHEMBLOCK-ZINC04722583