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ENAMINE-ZINC03170596

 MMsINC code: MMs01294082
Type: Neutral
Formula: C21H27N2OS+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(CC(CC)CO)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H27N2OS/c1-5-17(14-24)13-23-15(2)10-18(11-16(23)3)12-21-22(4)19-8-6-7-9-20(19)25-21/h6-12,17,24H,5,13-14H2,1-4H3/q+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=125.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -4.18081  SlogP: 4.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751582  Sterimol/B1: 2.34419  Sterimol/B2: 2.51793  Sterimol/B3: 6.0674
  Sterimol/B4: 7.6775  Sterimol/L: 17.2937 
 
 Surface and Volume Properties
  Accessible surface: 617.393  Positive charged surface: 415.923  Negative charged surface: 196.828  Volume: 362.625
  Hydrophobic surface: 518.936  Hydrophilic surface: 98.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules: no related molecules available.