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ASINEX-ZINC04132981

 MMsINC code: MMs00308864
Type: Neutral
Formula: C21H32N4O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO)NCCCN(C)C
InChI:   InChI=1/C21H32N4O2S/c1-15-11-17-13-18(20(27)23-19(17)12-16(15)2)14-25(9-6-10-26)21(28)22-7-5-8-24(3)4/h11-13,26H,5-10,14H2,1-4H3,(H,22,28)(H,23,27)

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Potential Energy
Epot(MMFF94)=67.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.579 g/mol  logS: -4.63289  SlogP: 2.14954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610153  Sterimol/B1: 2.9123  Sterimol/B2: 4.02269  Sterimol/B3: 4.63289
  Sterimol/B4: 10.6308  Sterimol/L: 18.844 
 
 Surface and Volume Properties
  Accessible surface: 723.035  Positive charged surface: 536.342  Negative charged surface: 186.693  Volume: 407.25
  Hydrophobic surface: 557.636  Hydrophilic surface: 165.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00308865
ASINEX-ZINC04132981