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PUBCHEM-ZINC04186180

 MMsINC code: MMs03097163
Type: Neutral
Formula: C28H27ClN4O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccccc2OC)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C28H27ClN4O3/c1-35-23-7-5-6-20(18-23)24-19-26(33(30-24)22-12-10-21(29)11-13-22)28(34)32-16-14-31(15-17-32)25-8-3-4-9-27(25)36-2/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)=233.531 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: 0.0742109  Sterimol/B1: 2.63075  Sterimol/B2: 4.21568  Sterimol/B3: 4.98527
  Sterimol/B4: 13.3533  Sterimol/L: 19.2842 
 
 Surface and Volume Properties
  Accessible surface: 810.666  Positive charged surface: 509.415  Negative charged surface: 301.251  Volume: 470.75
  Hydrophobic surface: 747.075  Hydrophilic surface: 63.591
 
 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.