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PUBCHEM-ZINC04186608

 MMsINC code: MMs03097225
Type: Neutral
Formula: C28H27ClN4O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1OC)-c1cc(ccc1)C
InChI:   InChI=1/C28H27ClN4O2/c1-20-8-7-9-21(18-20)33-26(19-24(30-33)22-10-3-4-11-23(22)29)28(34)32-16-14-31(15-17-32)25-12-5-6-13-27(25)35-2/h3-13,18-19H,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.003 g/mol  logS: -7.25621  SlogP: 5.47212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713231  Sterimol/B1: 3.15653  Sterimol/B2: 3.79517  Sterimol/B3: 5.13274
  Sterimol/B4: 11.8943  Sterimol/L: 17.9219 
 
 Surface and Volume Properties
  Accessible surface: 786.149  Positive charged surface: 487.674  Negative charged surface: 298.475  Volume: 464.625
  Hydrophobic surface: 734.234  Hydrophilic surface: 51.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.