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CHEMSTAR-ZINC03154774

 MMsINC code: MMs01084589
Type: Ionized
Formula: C28H31N2O+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)\C(=C(/CC)\c1ccccc1)\c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C28H30N2O/c1-4-24(21-10-6-5-7-11-21)28(26-20-29-27-13-9-8-12-25(26)27)22-14-16-23(17-15-22)31-19-18-30(2)3/h5-17,20,29H,4,18-19H2,1-3H3/p+1/b28-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.569 g/mol  logS: -6.7825  SlogP: 4.87759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11738  Sterimol/B1: 3.79373  Sterimol/B2: 5.24507  Sterimol/B3: 6.24614
  Sterimol/B4: 8.09785  Sterimol/L: 17.3002 
 
 Surface and Volume Properties
  Accessible surface: 737.064  Positive charged surface: 530.195  Negative charged surface: 205.457  Volume: 445.5
  Hydrophobic surface: 619.904  Hydrophilic surface: 117.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01084588
CHEMSTAR-ZINC03154774