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CHEMDIV-ZINC04908232

MMsINC code: MMs00963657

Type: Neutral
Formula: C23H31N3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCCN(CC)CC)Cc1ccc(cc1)C
InChI:   InChI=1/C23H31N3OS/c1-4-25(5-2)13-12-24-23(27)20-10-11-22-21(16-20)26(14-15-28-22)17-19-8-6-18(3)7-9-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=150.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.587 g/mol  logS: -5.42279  SlogP: 4.44532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323432  Sterimol/B1: 2.24986  Sterimol/B2: 5.18158  Sterimol/B3: 5.58122
  Sterimol/B4: 5.64831  Sterimol/L: 20.6888 
 
 Surface and Volume Properties
  Accessible surface: 730.245  Positive charged surface: 488.441  Negative charged surface: 241.804  Volume: 407
  Hydrophobic surface: 592.806  Hydrophilic surface: 137.439
 
 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


MMs00963658
CHEMDIV-ZINC04908232