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CHEMDIV-ZINC06733137

 MMsINC code: MMs01004660
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(NC(=O)CCCCCC)ccc3nc12
InChI:   InChI=1/C23H29N5O3/c1-2-3-4-8-11-19(29)24-15-12-13-17-18(14-15)26-21-20(25-17)22(30)28(23(31)27-21)16-9-6-5-7-10-16/h12-14,16H,2-11H2,1H3,(H,24,29)(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -5.53853  SlogP: 4.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175348  Sterimol/B1: 2.2748  Sterimol/B2: 3.32364  Sterimol/B3: 3.7827
  Sterimol/B4: 8.63382  Sterimol/L: 24.3188 
 
 Surface and Volume Properties
  Accessible surface: 744.66  Positive charged surface: 537.133  Negative charged surface: 207.527  Volume: 406.375
  Hydrophobic surface: 528.197  Hydrophilic surface: 216.463
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.