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PUBCHEM-ZINC04211101

 MMsINC code: MMs03101234
Type: Neutral
Formula: C30H34ClN3O3
SMILES:   Clc1ccc(OCC(=O)Nc2cc(C(=O)NC(C)C)c(N3CCC(CC3)Cc3ccccc3)cc2)c
c1
InChI:   InChI=1/C30H34ClN3O3/c1-21(2)32-30(36)27-19-25(33-29(35)20-37-26-11-8-24(31)9-12-26)10-13-28(27)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19,21,23H,14-18,20H2,1-2H3,(H,32,36)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.073 g/mol  logS: -7.66547  SlogP: 5.95477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055567  Sterimol/B1: 2.96234  Sterimol/B2: 3.59171  Sterimol/B3: 6.38636
  Sterimol/B4: 11.531  Sterimol/L: 23.9802 
 
 Surface and Volume Properties
  Accessible surface: 883.988  Positive charged surface: 541.155  Negative charged surface: 342.833  Volume: 507.375
  Hydrophobic surface: 759.952  Hydrophilic surface: 124.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.