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COMGENEX-ZINC04907607

 MMsINC code: MMs01166963
Type: Neutral
Formula: C18H32N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCCN(C)C
InChI:   InChI=1/C18H32N4O2S/c1-5-7-9-15(6-2)17(24)22(12-8-11-21(3)4)14-16(23)20-18-19-10-13-25-18/h10,13,15H,5-9,11-12,14H2,1-4H3,(H,19,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=58.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.546 g/mol  logS: -3.69636  SlogP: 3.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231591  Sterimol/B1: 2.21412  Sterimol/B2: 2.29233  Sterimol/B3: 7.57603
  Sterimol/B4: 11.6536  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 686.306  Positive charged surface: 518.3  Negative charged surface: 168.006  Volume: 378.25
  Hydrophobic surface: 553.36  Hydrophilic surface: 132.946
 
 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


MMs01166964
COMGENEX-ZINC04907607