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PUBCHEM-ZINC04186238

 MMsINC code: MMs03097182
Type: Neutral
Formula: C28H27ClN4O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccc(OC)cc2)-c2cc(OC)ccc2)c
c1
InChI:   InChI=1/C28H27ClN4O3/c1-35-24-12-10-22(11-13-24)31-14-16-32(17-15-31)28(34)27-19-26(20-4-3-5-25(18-20)36-2)30-33(27)23-8-6-21(29)7-9-23/h3-13,18-19H,14-17H2,1-2H3

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Potential Energy
Epot(MMFF94)=215.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.002 g/mol  logS: -6.83267  SlogP: 5.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057046  Sterimol/B1: 2.13943  Sterimol/B2: 4.57925  Sterimol/B3: 6.40418
  Sterimol/B4: 11.0088  Sterimol/L: 21.8469 
 
 Surface and Volume Properties
  Accessible surface: 810.314  Positive charged surface: 504.147  Negative charged surface: 306.167  Volume: 471.375
  Hydrophobic surface: 738.693  Hydrophilic surface: 71.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.