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CHEMDIV-ZINC03039055

 MMsINC code: MMs00906587
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1N1CCC(CC1)C(=O)NC1CCCC1)cc(cc2)CC
InChI:   InChI=1/C20H27N3OS/c1-2-14-7-8-18-17(13-14)22-20(25-18)23-11-9-15(10-12-23)19(24)21-16-5-3-4-6-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.02563  SlogP: 4.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287449  Sterimol/B1: 2.21122  Sterimol/B2: 2.8197  Sterimol/B3: 3.95349
  Sterimol/B4: 7.06309  Sterimol/L: 19.8422 
 
 Surface and Volume Properties
  Accessible surface: 645.735  Positive charged surface: 454.534  Negative charged surface: 191.201  Volume: 357
  Hydrophobic surface: 549.884  Hydrophilic surface: 95.851
 
 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.