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PUBCHEM-ZINC06027183

 MMsINC code: MMs03502108
Type: Ionized
Formula: C25H28N3O2+
SMILES:   O(C)c1ncccc1-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H27N3O2/c1-29-25-21(11-7-15-27-25)24-20(10-5-6-14-26)22-16-19(12-13-23(22)28-24)30-17-18-8-3-2-4-9-18/h2-4,7-9,11-13,15-16,28H,5-6,10,14,17,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -5.09728  SlogP: 4.64847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102881  Sterimol/B1: 2.33825  Sterimol/B2: 3.46829  Sterimol/B3: 7.19003
  Sterimol/B4: 9.32362  Sterimol/L: 19.3642 
 
 Surface and Volume Properties
  Accessible surface: 759.022  Positive charged surface: 564.249  Negative charged surface: 189.783  Volume: 416.5
  Hydrophobic surface: 635.874  Hydrophilic surface: 123.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03502107
PUBCHEM-ZINC06027183