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PUBCHEM-ZINC03678824

 MMsINC code: MMs03040261
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(CCCC)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O3/c1-3-4-12-28-16-9-7-8-15(13-16)21-22-18(14-20(25-21)23(26)27-2)17-10-5-6-11-19(17)24-22/h5-11,13,20-21,24-25H,3-4,12,14H2,1-2H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.99833  SlogP: 3.19277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262455  Sterimol/B1: 3.23153  Sterimol/B2: 6.84509  Sterimol/B3: 7.14722
  Sterimol/B4: 7.89986  Sterimol/L: 15.7413 
 
 Surface and Volume Properties
  Accessible surface: 701.023  Positive charged surface: 499.404  Negative charged surface: 196.955  Volume: 382.25
  Hydrophobic surface: 593.018  Hydrophilic surface: 108.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040260
PUBCHEM-ZINC03678824