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CHEMSTAR-ZINC04122896

 MMsINC code: MMs01107523
Type: Neutral
Formula: C30H34ClN3O4
SMILES:   Clc1cc(NC(=O)c2cc(OCCC)ccc2)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc
1
InChI:   InChI=1/C30H34ClN3O4/c1-3-18-37-25-11-8-22(9-12-25)30(36)34-16-14-33(15-17-34)28-13-10-24(21-27(28)31)32-29(35)23-6-5-7-26(20-23)38-19-4-2/h5-13,20-21H,3-4,14-19H2,1-2H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.072 g/mol  logS: -7.15861  SlogP: 6.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261026  Sterimol/B1: 2.20569  Sterimol/B2: 3.87236  Sterimol/B3: 5.40967
  Sterimol/B4: 9.63983  Sterimol/L: 28.6084 
 
 Surface and Volume Properties
  Accessible surface: 903.863  Positive charged surface: 577.953  Negative charged surface: 325.911  Volume: 516.375
  Hydrophobic surface: 764.286  Hydrophilic surface: 139.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.