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IBS-ZINC06664005

 MMsINC code: MMs01963381
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O(C)c1ccc(cc1)C(=O)NCCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O3/c1-29-16-4-2-15(3-5-16)20(28)22-10-7-18(27)26-12-8-21(9-13-26)19-17(6-11-25-21)23-14-24-19/h2-5,14,25H,6-13H2,1H3,(H,22,28)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -2.68665  SlogP: 0.48707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633152  Sterimol/B1: 2.29738  Sterimol/B2: 3.94637  Sterimol/B3: 5.23786
  Sterimol/B4: 7.23287  Sterimol/L: 21.0952 
 
 Surface and Volume Properties
  Accessible surface: 701.739  Positive charged surface: 552.849  Negative charged surface: 148.891  Volume: 386
  Hydrophobic surface: 541.374  Hydrophilic surface: 160.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01963380
IBS-ZINC06664005