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NCID-ZINC05519276

 MMsINC code: MMs02469999
Type: Ionized
Formula: C24H20N5O2+
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccc(cc1)C(=[NH2+])N)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H19N5O2/c25-23(26)15-10-12-18(13-11-15)28-29-21-19-9-5-4-6-16(19)14-20(22(21)30)24(31)27-17-7-2-1-3-8-17/h1-14,30H,(H3,25,26)(H,27,31)/p+1/b29-28+

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Potential Energy
Epot(MMFF94)=83.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.457 g/mol  logS: -7.19209  SlogP: 3.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104154  Sterimol/B1: 2.42167  Sterimol/B2: 3.02426  Sterimol/B3: 4.1039
  Sterimol/B4: 9.77768  Sterimol/L: 20.5135 
 
 Surface and Volume Properties
  Accessible surface: 707.627  Positive charged surface: 410.541  Negative charged surface: 287.432  Volume: 391.375
  Hydrophobic surface: 531.153  Hydrophilic surface: 176.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02469998
NCID-ZINC05519276