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ASINEX-ZINC04966439

 MMsINC code: MMs00415193
Type: Neutral
Formula: C23H25N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)N1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C23H25N3OS/c27-22(26-13-5-7-17-6-1-3-9-20(17)26)16-25-14-11-18(12-15-25)23-24-19-8-2-4-10-21(19)28-23/h1-4,6,8-10,18H,5,7,11-16H2

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Potential Energy
Epot(MMFF94)=104.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -4.53775  SlogP: 4.45507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346176  Sterimol/B1: 2.66647  Sterimol/B2: 3.15579  Sterimol/B3: 3.77624
  Sterimol/B4: 7.21795  Sterimol/L: 20.2829 
 
 Surface and Volume Properties
  Accessible surface: 665.83  Positive charged surface: 439.553  Negative charged surface: 226.277  Volume: 381.375
  Hydrophobic surface: 626.767  Hydrophilic surface: 39.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00415194
ASINEX-ZINC04966439