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NCID-ZINC05105123

 MMsINC code: MMs02441411
Type: Neutral
Formula: C28H31NO
SMILES:   O(C(C1N(C1c1ccccc1)C1CCCCC1)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C28H31NO/c1-30-28(23-16-8-3-9-17-23,24-18-10-4-11-19-24)27-26(22-14-6-2-7-15-22)29(27)25-20-12-5-13-21-25/h2-4,6-11,14-19,25-27H,5,12-13,20-21H2,1H3/t26-,27+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.562 g/mol  logS: -6.55475  SlogP: 6.7418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238241  Sterimol/B1: 2.55201  Sterimol/B2: 3.4884  Sterimol/B3: 7.08662
  Sterimol/B4: 7.7344  Sterimol/L: 13.4084 
 
 Surface and Volume Properties
  Accessible surface: 651.279  Positive charged surface: 425.363  Negative charged surface: 225.916  Volume: 421.5
  Hydrophobic surface: 648.285  Hydrophilic surface: 2.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.