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CHEMDIV-ZINC03958235

 MMsINC code: MMs00921729
Type: Neutral
Formula: C20H31N7OS
SMILES:   s1c(nnc1-n1cccc1)N1CCC(CC1)C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C20H31N7OS/c1-24-13-15-25(16-14-24)8-4-7-21-18(28)17-5-11-27(12-6-17)20-23-22-19(29-20)26-9-2-3-10-26/h2-3,9-10,17H,4-8,11-16H2,1H3,(H,21,28)

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Potential Energy
Epot(MMFF94)=114.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.582 g/mol  logS: -2.64115  SlogP: 1.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01351  Sterimol/B1: 2.63807  Sterimol/B2: 2.79921  Sterimol/B3: 3.34843
  Sterimol/B4: 7.72098  Sterimol/L: 24.8988 
 
 Surface and Volume Properties
  Accessible surface: 745.201  Positive charged surface: 555.262  Negative charged surface: 189.939  Volume: 408.375
  Hydrophobic surface: 599.073  Hydrophilic surface: 146.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00921730
CHEMDIV-ZINC03958235