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CHEMBRIDGE-ZINC00655338

 MMsINC code: MMs00638067
Type: Ionized
Formula: C28H31N2O2+
SMILES:   O1CC[NH+](CC1)CC(O)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-21-12-13-26-25(18-21)27(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)30(26)20-24(31)19-29-14-16-32-17-15-29/h2-13,18,24,31H,14-17,19-20H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.568 g/mol  logS: -6.82671  SlogP: 3.82612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136162  Sterimol/B1: 2.31385  Sterimol/B2: 4.07432  Sterimol/B3: 5.08404
  Sterimol/B4: 12.6907  Sterimol/L: 17.2839 
 
 Surface and Volume Properties
  Accessible surface: 735.525  Positive charged surface: 514.372  Negative charged surface: 217.158  Volume: 444.125
  Hydrophobic surface: 686.904  Hydrophilic surface: 48.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00638066
CHEMBRIDGE-ZINC00655338