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PUBCHEM-ZINC06232762

 MMsINC code: MMs03626339
Type: Neutral
Formula: C23H30N4O2S
SMILES:   S=C(NC(C)c1ccccc1)N1CC2(CCN(CC2)C(=O)c2c(noc2C)C)CC1
InChI:   InChI=1/C23H30N4O2S/c1-16(19-7-5-4-6-8-19)24-22(30)27-14-11-23(15-27)9-12-26(13-10-23)21(28)20-17(2)25-29-18(20)3/h4-8,16H,9-15H2,1-3H3,(H,24,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -5.00852  SlogP: 3.95074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503975  Sterimol/B1: 2.06224  Sterimol/B2: 3.04179  Sterimol/B3: 4.57456
  Sterimol/B4: 7.37009  Sterimol/L: 20.1022 
 
 Surface and Volume Properties
  Accessible surface: 700.793  Positive charged surface: 417.042  Negative charged surface: 283.751  Volume: 418.25
  Hydrophobic surface: 574.57  Hydrophilic surface: 126.223
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.