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NCID-ZINC04963330

 MMsINC code: MMs02419968
Type: Neutral
Formula: C26H50N6O4
SMILES:   O1CC(N(CC(=O)NCCCN2CCN(CC2)CCCNC(=O)CN2C(COCC2C)C)C(C1)C)C
InChI:   InChI=1/C26H50N6O4/c1-21-17-35-18-22(2)31(21)15-25(33)27-7-5-9-29-11-13-30(14-12-29)10-6-8-28-26(34)16-32-23(3)19-36-20-24(32)4/h21-24H,5-20H2,1-4H3,(H,27,33)(H,28,34)/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.724 g/mol  logS: -1.97142  SlogP: -0.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275296  Sterimol/B1: 1.99719  Sterimol/B2: 5.39033  Sterimol/B3: 5.57824
  Sterimol/B4: 6.38366  Sterimol/L: 26.6896 
 
 Surface and Volume Properties
  Accessible surface: 907.531  Positive charged surface: 770.764  Negative charged surface: 136.767  Volume: 522
  Hydrophobic surface: 743.24  Hydrophilic surface: 164.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02419969
NCID-ZINC04963330