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NCID-ZINC03954381

 MMsINC code: MMs02382286
Type: Neutral
Formula: C26H27ClN4O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(CN4CCN(CC4)C)c(O)cc3)c2cc1
InChI:   InChI=1/C26H27ClN4O2/c1-30-9-11-31(12-10-30)16-17-13-19(4-8-25(17)32)28-26-21-6-3-18(27)14-24(21)29-23-7-5-20(33-2)15-22(23)26/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.981 g/mol  logS: -5.78132  SlogP: 5.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550723  Sterimol/B1: 2.7823  Sterimol/B2: 5.23237  Sterimol/B3: 7.60948
  Sterimol/B4: 7.81265  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 744.899  Positive charged surface: 515.537  Negative charged surface: 224.166  Volume: 437.75
  Hydrophobic surface: 650.878  Hydrophilic surface: 94.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02382287
NCID-ZINC03954381