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CHEMDIV-ZINC04564062

 MMsINC code: MMs00937740
Type: Neutral
Formula: C23H33N3O2S
SMILES:   S(CC(=O)NCCCN1C(CCCC1C)C)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C23H33N3O2S/c1-4-25-20-12-6-5-11-19(20)21(15-23(25)28)29-16-22(27)24-13-8-14-26-17(2)9-7-10-18(26)3/h5-6,11-12,15,17-18H,4,7-10,13-14,16H2,1-3H3,(H,24,27)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -5.17464  SlogP: 3.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429628  Sterimol/B1: 2.20792  Sterimol/B2: 4.10443  Sterimol/B3: 5.27998
  Sterimol/B4: 8.08576  Sterimol/L: 20.4207 
 
 Surface and Volume Properties
  Accessible surface: 729.07  Positive charged surface: 491.482  Negative charged surface: 237.588  Volume: 418.625
  Hydrophobic surface: 554.988  Hydrophilic surface: 174.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00937741
CHEMDIV-ZINC04564062