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PHARMEK-ZINC01821255

 MMsINC code: MMs02622552
Type: Ionized
Formula: C22H31N5+2
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(cc2NCCC[NH+](CC)CC)CCC
InChI:   InChI=1/C22H29N5/c1-4-10-17-15-21(24-13-9-14-26(5-2)6-3)27-20-12-8-7-11-19(20)25-22(27)18(17)16-23/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.525 g/mol  logS: -6.09108  SlogP: 2.45745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647751  Sterimol/B1: 2.12317  Sterimol/B2: 3.62  Sterimol/B3: 4.93641
  Sterimol/B4: 12.7422  Sterimol/L: 17.4024 
 
 Surface and Volume Properties
  Accessible surface: 704.142  Positive charged surface: 499.792  Negative charged surface: 204.351  Volume: 397.25
  Hydrophobic surface: 502.302  Hydrophilic surface: 201.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02622551
PHARMEK-ZINC01821255