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ENAMINE-ZINC03308448

 MMsINC code: MMs01362514
Type: Neutral
Formula: C23H26ClN5O
SMILES:   Clc1ccc(cc1)\C=C/1\CCC(\C=N\Nc2nc(cc(n2)C)C)=C\1N1CCOCC1
InChI:   InChI=1/C23H26ClN5O/c1-16-13-17(2)27-23(26-16)28-25-15-20-6-5-19(14-18-3-7-21(24)8-4-18)22(20)29-9-11-30-12-10-29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,26,27,28)/b19-14+,25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.948 g/mol  logS: -5.071  SlogP: 4.60824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346121  Sterimol/B1: 3.27584  Sterimol/B2: 3.32903  Sterimol/B3: 3.62794
  Sterimol/B4: 9.57776  Sterimol/L: 20.1248 
 
 Surface and Volume Properties
  Accessible surface: 735.487  Positive charged surface: 482.837  Negative charged surface: 252.65  Volume: 409.125
  Hydrophobic surface: 639.057  Hydrophilic surface: 96.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.