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PUBCHEM-ZINC00608007

 MMsINC code: MMs02711696
Type: Ionized
Formula: C24H33N5O2+2
SMILES:   O=C1Nc2cccnc2N(c2c1cccc2)C(=O)C[NH+]1CCCCC1C[NH+](CC)CC
InChI:   InChI=1/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -3.83802  SlogP: 0.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211065  Sterimol/B1: 2.2944  Sterimol/B2: 4.18046  Sterimol/B3: 7.47649
  Sterimol/B4: 8.833  Sterimol/L: 16.2771 
 
 Surface and Volume Properties
  Accessible surface: 722.574  Positive charged surface: 511.03  Negative charged surface: 211.544  Volume: 433
  Hydrophobic surface: 572.21  Hydrophilic surface: 150.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02711695
PUBCHEM-ZINC00608007