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ENAMINE-ZINC02629573

 MMsINC code: MMs01261305
Type: Neutral
Formula: C24H28N8OS
SMILES:   S=C1N(CC2OCCC2)C(=NN1CN1CCN(CC1)c1ncccn1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28N8OS/c34-24-31(16-18-5-3-14-33-18)22(20-15-27-21-7-2-1-6-19(20)21)28-32(24)17-29-10-12-30(13-11-29)23-25-8-4-9-26-23/h1-2,4,6-9,15,18,27H,3,5,10-14,16-17H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.609 g/mol  logS: -5.10155  SlogP: 2.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606636  Sterimol/B1: 3.24135  Sterimol/B2: 3.30461  Sterimol/B3: 4.64691
  Sterimol/B4: 10.7022  Sterimol/L: 19.5968 
 
 Surface and Volume Properties
  Accessible surface: 755.085  Positive charged surface: 540.988  Negative charged surface: 207.977  Volume: 447.75
  Hydrophobic surface: 607.544  Hydrophilic surface: 147.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.