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IBS-ZINC06661838

 MMsINC code: MMs01962213
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O=C(NCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H27N5O2/c1-14-9-15(2)11-16(10-14)20(28)22-12-18(27)26-7-4-21(5-8-26)19-17(3-6-25-21)23-13-24-19/h9-11,13,25H,3-8,12H2,1-2H3,(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)=67.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -3.70219  SlogP: 0.70521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525998  Sterimol/B1: 2.19598  Sterimol/B2: 4.53147  Sterimol/B3: 4.59834
  Sterimol/B4: 7.29778  Sterimol/L: 19.6131 
 
 Surface and Volume Properties
  Accessible surface: 679.736  Positive charged surface: 511.758  Negative charged surface: 167.978  Volume: 378.75
  Hydrophobic surface: 529.614  Hydrophilic surface: 150.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01962212
IBS-ZINC06661838