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CHEMBLOCK-ZINC04722586

 MMsINC code: MMs00573850
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)=98.5123 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: 0.175152  Sterimol/B1: 2.37259  Sterimol/B2: 3.49429  Sterimol/B3: 5.91297
  Sterimol/B4: 10.6987  Sterimol/L: 16.2783 
 
 Surface and Volume Properties
  Accessible surface: 658.906  Positive charged surface: 412.783  Negative charged surface: 246.123  Volume: 425.75
  Hydrophobic surface: 602.074  Hydrophilic surface: 56.832
 
 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:


MMs00573849
CHEMBLOCK-ZINC04722586