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IBS-ZINC01830590

 MMsINC code: MMs01778005
Type: Neutral
Formula: C29H37NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C29H37NO2/c1-21(2)31-27-14-8-24(9-15-27)20-30-19-18-29(25-10-6-23(5)7-11-25)26-12-16-28(17-13-26)32-22(3)4/h6-17,21-22,29-30H,18-20H2,1-5H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.62 g/mol  logS: -6.6825  SlogP: 7.14762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610357  Sterimol/B1: 2.19994  Sterimol/B2: 2.78891  Sterimol/B3: 5.634
  Sterimol/B4: 12.2903  Sterimol/L: 21.936 
 
 Surface and Volume Properties
  Accessible surface: 837.91  Positive charged surface: 558.748  Negative charged surface: 279.162  Volume: 468
  Hydrophobic surface: 723.883  Hydrophilic surface: 114.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01778006
IBS-ZINC01830590