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ENAMINE-ZINC03348238

 MMsINC code: MMs01387743
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(CC1)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H28N4O2S/c1-15-3-8-18-19(13-15)30-23-21(18)22(28)24-20(25-23)14-26-9-11-27(12-10-26)16-4-6-17(29-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,24,25,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=162.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.57935  SlogP: 3.47704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333049  Sterimol/B1: 2.34247  Sterimol/B2: 2.91342  Sterimol/B3: 4.25282
  Sterimol/B4: 8.14225  Sterimol/L: 21.1977 
 
 Surface and Volume Properties
  Accessible surface: 703.261  Positive charged surface: 516.258  Negative charged surface: 187.004  Volume: 403.75
  Hydrophobic surface: 585.605  Hydrophilic surface: 117.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01387744
ENAMINE-ZINC03348238