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CHEMDIV-ZINC03031630

 MMsINC code: MMs00905578
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CCCCC1)CC
InChI:   InChI=1/C21H29N3OS/c1-2-15-8-9-18-19(14-15)26-21(23-18)24-12-10-16(11-13-24)20(25)22-17-6-4-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=70.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -5.54085  SlogP: 4.52397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190918  Sterimol/B1: 2.62484  Sterimol/B2: 3.29584  Sterimol/B3: 3.79397
  Sterimol/B4: 4.62899  Sterimol/L: 22.6466 
 
 Surface and Volume Properties
  Accessible surface: 673.622  Positive charged surface: 483.546  Negative charged surface: 190.076  Volume: 369.75
  Hydrophobic surface: 586.231  Hydrophilic surface: 87.391
 
 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.