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ENAMINE-ZINC03428390

 MMsINC code: MMs01435946
Type: Neutral
Formula: C24H24N4O3S
SMILES:   s1c(C)c(nc1NC(=O)C1CCN(CC1)c1oc2c(n1)cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C24H24N4O3S/c1-15-21(16-7-9-18(30-2)10-8-16)26-23(32-15)27-22(29)17-11-13-28(14-12-17)24-25-19-5-3-4-6-20(19)31-24/h3-10,17H,11-14H2,1-2H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -7.07965  SlogP: 5.12342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146059  Sterimol/B1: 2.19203  Sterimol/B2: 2.25001  Sterimol/B3: 4.16258
  Sterimol/B4: 7.45604  Sterimol/L: 25.1769 
 
 Surface and Volume Properties
  Accessible surface: 739.576  Positive charged surface: 491.285  Negative charged surface: 248.291  Volume: 412.875
  Hydrophobic surface: 623.305  Hydrophilic surface: 116.271
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.