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PUBCHEM-ZINC03005889

 MMsINC code: MMs02978564
Type: Neutral
Formula: C22H29N3OS
SMILES:   S=C(N(C(C)c1ccncc1)C1CCCCC1)Nc1ccccc1OCC
InChI:   InChI=1/C22H29N3OS/c1-3-26-21-12-8-7-11-20(21)24-22(27)25(19-9-5-4-6-10-19)17(2)18-13-15-23-16-14-18/h7-8,11-17,19H,3-6,9-10H2,1-2H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.56 g/mol  logS: -5.46148  SlogP: 5.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31248  Sterimol/B1: 2.84044  Sterimol/B2: 3.83208  Sterimol/B3: 7.06562
  Sterimol/B4: 8.38192  Sterimol/L: 14.8817 
 
 Surface and Volume Properties
  Accessible surface: 623.78  Positive charged surface: 422.964  Negative charged surface: 200.816  Volume: 387.75
  Hydrophobic surface: 530.144  Hydrophilic surface: 93.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.