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CHEMDIV-ZINC04788580

 MMsINC code: MMs00954986
Type: Neutral
Formula: C28H31ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)CC(C)C
)c(cc1)C
InChI:   InChI=1/C28H31ClN4O2/c1-18(2)16-33-17-22(25-21-7-5-6-8-23(21)30(4)26(25)28(33)35)27(34)32-13-11-31(12-14-32)24-15-20(29)10-9-19(24)3/h5-10,15,17-18H,11-14,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.035 g/mol  logS: -5.72909  SlogP: 5.30082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961761  Sterimol/B1: 2.81192  Sterimol/B2: 3.32448  Sterimol/B3: 5.32842
  Sterimol/B4: 10.6644  Sterimol/L: 17.8513 
 
 Surface and Volume Properties
  Accessible surface: 761.899  Positive charged surface: 478.308  Negative charged surface: 279.617  Volume: 472.375
  Hydrophobic surface: 667.292  Hydrophilic surface: 94.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.