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ENAMINE-ZINC02331803

 MMsINC code: MMs01249994
Type: Neutral
Formula: C27H28N3O3+
SMILES:   O(C(=O)c1ccc(cc1)Cn1c2c([nH+]c1C(NC(=O)c1ccccc1)C(C)C)cccc2)
C
InChI:   InChI=1/C27H27N3O3/c1-18(2)24(29-26(31)20-9-5-4-6-10-20)25-28-22-11-7-8-12-23(22)30(25)17-19-13-15-21(16-14-19)27(32)33-3/h4-16,18,24H,17H2,1-3H3,(H,29,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.539 g/mol  logS: -6.30043  SlogP: 4.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215223  Sterimol/B1: 2.33808  Sterimol/B2: 3.62013  Sterimol/B3: 7.1876
  Sterimol/B4: 7.71597  Sterimol/L: 15.5773 
 
 Surface and Volume Properties
  Accessible surface: 681.257  Positive charged surface: 427.689  Negative charged surface: 253.568  Volume: 445.625
  Hydrophobic surface: 564.508  Hydrophilic surface: 116.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01249995
ENAMINE-ZINC02331803