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CHEMDIV-ZINC06781442

 MMsINC code: MMs01021797
Type: Ionized
Formula: C17H29N5O3+2
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NCC[NH+](C)C)c1cccnc1
InChI:   InChI=1/C17H27N5O3/c1-21(2)7-6-19-16(23)17(24)20-13-15(14-4-3-5-18-12-14)22-8-10-25-11-9-22/h3-5,12,15H,6-11,13H2,1-2H3,(H,19,23)(H,20,24)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.451 g/mol  logS: -0.48392  SlogP: -3.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685942  Sterimol/B1: 2.56363  Sterimol/B2: 3.96211  Sterimol/B3: 5.21625
  Sterimol/B4: 5.54596  Sterimol/L: 19.1788 
 
 Surface and Volume Properties
  Accessible surface: 634.851  Positive charged surface: 551.22  Negative charged surface: 83.6309  Volume: 352.375
  Hydrophobic surface: 458.532  Hydrophilic surface: 176.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01021796
CHEMDIV-ZINC06781442