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ASINEX-ZINC04216150

 MMsINC code: MMs00318335
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NCCC
InChI:   InChI=1/C20H30N4O2S/c1-5-9-21-20(27)24(11-6-10-23(2)3)14-16-12-15-7-8-17(26-4)13-18(15)22-19(16)25/h7-8,12-13H,5-6,9-11,14H2,1-4H3,(H,21,27)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -4.26518  SlogP: 2.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144396  Sterimol/B1: 2.53632  Sterimol/B2: 2.54569  Sterimol/B3: 5.7357
  Sterimol/B4: 12.6714  Sterimol/L: 14.8033 
 
 Surface and Volume Properties
  Accessible surface: 667.557  Positive charged surface: 506.552  Negative charged surface: 161.005  Volume: 391.25
  Hydrophobic surface: 532.546  Hydrophilic surface: 135.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00318336
ASINEX-ZINC04216150