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PUBCHEM-ZINC05549409

 MMsINC code: MMs03304105
Type: Ionized
Formula: C27H33N2O2+
SMILES:   O(C(=O)C1CC2(C([NH+](CCC2)Cc2ccccc2)c2c1n(c1c2cccc1)C)CC)C
InChI:   InChI=1/C27H32N2O2/c1-4-27-15-10-16-29(18-19-11-6-5-7-12-19)25(27)23-20-13-8-9-14-22(20)28(2)24(23)21(17-27)26(30)31-3/h5-9,11-14,21,25H,4,10,15-18H2,1-3H3/p+1/t21-,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -5.35074  SlogP: 4.8761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19859  Sterimol/B1: 2.33765  Sterimol/B2: 4.42712  Sterimol/B3: 5.16712
  Sterimol/B4: 11.0839  Sterimol/L: 16.3274 
 
 Surface and Volume Properties
  Accessible surface: 662.77  Positive charged surface: 462.429  Negative charged surface: 197.547  Volume: 433.375
  Hydrophobic surface: 624.274  Hydrophilic surface: 38.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03304104
PUBCHEM-ZINC05549409