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IBS-ZINC01831451

 MMsINC code: MMs01778082
Type: Ionized
Formula: C26H32NO+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H31NO/c1-20(2)28-25-16-14-24(15-17-25)26(23-12-8-5-9-13-23)18-19-27-21(3)22-10-6-4-7-11-22/h4-17,20-21,26-27H,18-19H2,1-3H3/p+1/t21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.548 g/mol  logS: -5.8066  SlogP: 5.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890995  Sterimol/B1: 2.50727  Sterimol/B2: 4.28085  Sterimol/B3: 4.67127
  Sterimol/B4: 10.3375  Sterimol/L: 19.1452 
 
 Surface and Volume Properties
  Accessible surface: 743.483  Positive charged surface: 480.273  Negative charged surface: 263.211  Volume: 418.875
  Hydrophobic surface: 662.915  Hydrophilic surface: 80.568
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01778081
IBS-ZINC01831451