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PUBCHEM-ZINC03678816

 MMsINC code: MMs03040253
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(CC(C)C)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O3/c1-14(2)13-28-16-8-6-7-15(11-16)21-22-18(12-20(25-21)23(26)27-3)17-9-4-5-10-19(17)24-22/h4-11,14,20-21,24-25H,12-13H2,1-3H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.68488  SlogP: 3.04867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267243  Sterimol/B1: 3.72693  Sterimol/B2: 5.99528  Sterimol/B3: 6.90544
  Sterimol/B4: 7.94404  Sterimol/L: 14.8386 
 
 Surface and Volume Properties
  Accessible surface: 693.732  Positive charged surface: 483.133  Negative charged surface: 204.988  Volume: 384.375
  Hydrophobic surface: 569.739  Hydrophilic surface: 123.993
 
 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:


MMs03040252
PUBCHEM-ZINC03678816