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NCID-ZINC05121147

 MMsINC code: MMs02443365
Type: Neutral
Formula: C29H27Cl3N4O
SMILES:   Clc1nc(nc(Nc2cc(CN(CC)CC)c(O)cc2)c1-c1ccc(Cl)cc1)\C=C\c1ccc(
Cl)cc1
InChI:   InChI=1/C29H27Cl3N4O/c1-3-36(4-2)18-21-17-24(14-15-25(21)37)33-29-27(20-8-12-23(31)13-9-20)28(32)34-26(35-29)16-7-19-5-10-22(30)11-6-19/h5-17,37H,3-4,18H2,1-2H3,(H,33,34,35)/b16-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.921 g/mol  logS: -9.40285  SlogP: 8.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345344  Sterimol/B1: 3.06301  Sterimol/B2: 3.85823  Sterimol/B3: 3.86144
  Sterimol/B4: 12.6984  Sterimol/L: 20.5544 
 
 Surface and Volume Properties
  Accessible surface: 871.203  Positive charged surface: 431.386  Negative charged surface: 439.248  Volume: 510
  Hydrophobic surface: 752.978  Hydrophilic surface: 118.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02443366
NCID-ZINC05121147