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ENAMINE-ZINC02369237

 MMsINC code: MMs01250393
Type: Neutral
Formula: C23H24ClN5O
SMILES:   Clc1ccc(-n2c3nc4c(nc3c(C(=O)NCCCCCC)c2N)cccc4)cc1
InChI:   InChI=1/C23H24ClN5O/c1-2-3-4-7-14-26-23(30)19-20-22(28-18-9-6-5-8-17(18)27-20)29(21(19)25)16-12-10-15(24)11-13-16/h5-6,8-13H,2-4,7,14,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.932 g/mol  logS: -7.35747  SlogP: 5.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469229  Sterimol/B1: 2.48788  Sterimol/B2: 5.67224  Sterimol/B3: 6.70287
  Sterimol/B4: 8.01347  Sterimol/L: 20.3827 
 
 Surface and Volume Properties
  Accessible surface: 747.725  Positive charged surface: 449.348  Negative charged surface: 298.378  Volume: 403.375
  Hydrophobic surface: 597.623  Hydrophilic surface: 150.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.