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ENAMINE-ZINC03217408

 MMsINC code: MMs01311071
Type: Neutral
Formula: C29H30ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccc(N(CC)CC)cc2)
c1C
InChI:   InChI=1/C29H30ClN3O3/c1-5-32(6-2)23-13-11-22(12-14-23)31-28(34)18-25-19(3)33(27-16-15-24(36-4)17-26(25)27)29(35)20-7-9-21(30)10-8-20/h7-17H,5-6,18H2,1-4H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.03 g/mol  logS: -7.43535  SlogP: 6.32759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080353  Sterimol/B1: 3.27032  Sterimol/B2: 4.34371  Sterimol/B3: 6.18002
  Sterimol/B4: 8.50096  Sterimol/L: 22.7374 
 
 Surface and Volume Properties
  Accessible surface: 829.663  Positive charged surface: 497.895  Negative charged surface: 329.422  Volume: 488.125
  Hydrophobic surface: 698.987  Hydrophilic surface: 130.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.