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ASINEX-ZINC04133415

 MMsINC code: MMs00309075
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN(C)C)NCC1OCCC1
InChI:   InChI=1/C21H30N4O2S/c1-15-6-7-19-16(11-15)12-17(20(26)23-19)14-25(9-8-24(2)3)21(28)22-13-18-5-4-10-27-18/h6-7,11-12,18H,4-5,8-10,13-14H2,1-3H3,(H,22,28)(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -4.65299  SlogP: 2.24762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670986  Sterimol/B1: 3.34496  Sterimol/B2: 3.63886  Sterimol/B3: 4.34781
  Sterimol/B4: 9.28152  Sterimol/L: 17.5029 
 
 Surface and Volume Properties
  Accessible surface: 698.262  Positive charged surface: 524.296  Negative charged surface: 173.967  Volume: 396.875
  Hydrophobic surface: 586.227  Hydrophilic surface: 112.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00309076
ASINEX-ZINC04133415