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PUBCHEM-ZINC05116642

 MMsINC code: MMs03204363
Type: Ionized
Formula: C21H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C([NH+]1CCNCC1)Cc1ccccc1)C
InChI:   InChI=1/C21H28N6O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-23-19)13-17(28)16(26-10-8-22-9-11-26)12-15-6-4-3-5-7-15/h3-7,14,16-17,22,28H,8-13H2,1-2H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -2.10444  SlogP: -0.74843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116071  Sterimol/B1: 3.20275  Sterimol/B2: 4.04157  Sterimol/B3: 4.88724
  Sterimol/B4: 6.73966  Sterimol/L: 18.2601 
 
 Surface and Volume Properties
  Accessible surface: 664.156  Positive charged surface: 522.609  Negative charged surface: 141.547  Volume: 404.25
  Hydrophobic surface: 522.069  Hydrophilic surface: 142.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03204362
PUBCHEM-ZINC05116642