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NCID-ZINC05758593

 MMsINC code: MMs02494836
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1cc(ccc1O)C(c1[nH]c2c(cccc2)c1CCN)c1[nH]c2c(cccc2)c1C
InChI:   InChI=1/C27H27N3O2/c1-16-18-7-3-5-9-21(18)29-26(16)25(17-11-12-23(31)24(15-17)32-2)27-20(13-14-28)19-8-4-6-10-22(19)30-27/h3-12,15,25,29-31H,13-14,28H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.2912  SlogP: 5.35319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.57199  Sterimol/B1: 3.54839  Sterimol/B2: 5.37773  Sterimol/B3: 7.8913
  Sterimol/B4: 8.55011  Sterimol/L: 14.3223 
 
 Surface and Volume Properties
  Accessible surface: 707.274  Positive charged surface: 444.508  Negative charged surface: 253.523  Volume: 423.25
  Hydrophobic surface: 574.879  Hydrophilic surface: 132.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02494837
NCID-ZINC05758593