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ENAMINE-ZINC03215262

 MMsINC code: MMs01309434
Type: Neutral
Formula: C30H35NO3
SMILES:   O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)NC(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C30H35NO3/c1-29(2,3)24-17-23(18-25(19-24)30(4,5)6)28(33)34-20-26(32)31-27(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19,27H,20H2,1-6H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.614 g/mol  logS: -9.51414  SlogP: 6.4397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835101  Sterimol/B1: 2.07688  Sterimol/B2: 4.83522  Sterimol/B3: 5.4636
  Sterimol/B4: 9.09316  Sterimol/L: 19.8882 
 
 Surface and Volume Properties
  Accessible surface: 820.663  Positive charged surface: 501.285  Negative charged surface: 319.378  Volume: 480.125
  Hydrophobic surface: 644.17  Hydrophilic surface: 176.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.