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IBS-ZINC02114760

 MMsINC code: MMs01788457
Type: Neutral
Formula: C28H35NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNC(C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C28H35NO2/c1-20(2)31-27-16-12-25(13-17-27)28(24-8-6-21(3)7-9-24)18-19-29-22(4)23-10-14-26(30-5)15-11-23/h6-17,20,22,28-29H,18-19H2,1-5H3/t22-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.593 g/mol  logS: -6.35529  SlogP: 6.75912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665321  Sterimol/B1: 2.11625  Sterimol/B2: 3.20232  Sterimol/B3: 4.69234
  Sterimol/B4: 12.256  Sterimol/L: 20.7575 
 
 Surface and Volume Properties
  Accessible surface: 786.061  Positive charged surface: 533.423  Negative charged surface: 252.638  Volume: 450.875
  Hydrophobic surface: 699.146  Hydrophilic surface: 86.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01788458
IBS-ZINC02114760