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CHEMDIV-ZINC02601793

 MMsINC code: MMs00883479
Type: Neutral
Formula: C20H25N3OS
SMILES:   s1cccc1C(=O)NCCCc1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C20H25N3OS/c1-2-3-6-14-23-17-10-5-4-9-16(17)22-19(23)12-7-13-21-20(24)18-11-8-15-25-18/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -5.07377  SlogP: 4.91697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097497  Sterimol/B1: 2.02201  Sterimol/B2: 3.85061  Sterimol/B3: 4.55957
  Sterimol/B4: 10.6849  Sterimol/L: 18.2879 
 
 Surface and Volume Properties
  Accessible surface: 667.006  Positive charged surface: 403.714  Negative charged surface: 263.292  Volume: 359.125
  Hydrophobic surface: 574.887  Hydrophilic surface: 92.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.