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CHEMBRIDGE-ZINC04916712

 MMsINC code: MMs00811445
Type: Ionized
Formula: C27H31N2O2+
SMILES:   O(CC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C27H30N2O2/c1-21-17-22(2)19-25(18-21)31-20-26(30)28-13-15-29(16-14-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,17-19,27H,13-16,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -6.00782  SlogP: 3.29444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545103  Sterimol/B1: 3.49725  Sterimol/B2: 3.92728  Sterimol/B3: 4.33303
  Sterimol/B4: 7.66158  Sterimol/L: 20.3469 
 
 Surface and Volume Properties
  Accessible surface: 757.798  Positive charged surface: 493.675  Negative charged surface: 264.124  Volume: 439.25
  Hydrophobic surface: 704.243  Hydrophilic surface: 53.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00811444
CHEMBRIDGE-ZINC04916712