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COMGENEX-ZINC04561128

 MMsINC code: MMs01146257
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1cc(nc1CN(CCCC)C(=O)Nc1ccc(cc1)C)C(=O)NCCCC
InChI:   InChI=1/C21H30N4O2S/c1-4-6-12-22-20(26)18-15-28-19(24-18)14-25(13-7-5-2)21(27)23-17-10-8-16(3)9-11-17/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=41.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -4.65292  SlogP: 5.08202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400524  Sterimol/B1: 2.67296  Sterimol/B2: 4.15687  Sterimol/B3: 7.37813
  Sterimol/B4: 7.64882  Sterimol/L: 19.3052 
 
 Surface and Volume Properties
  Accessible surface: 751.497  Positive charged surface: 495.886  Negative charged surface: 255.611  Volume: 406.25
  Hydrophobic surface: 622.203  Hydrophilic surface: 129.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.