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NCID-ZINC04430162

 MMsINC code: MMs02388086
Type: Neutral
Formula: C30H42N8+2
SMILES:   [NH+](CCNc1nc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)NCC[NH+](CC)C
C)(CC)CC
InChI:   InChI=1/C30H40N8/c1-5-37(6-2)21-19-31-28-27-29(36-30(35-28)32-20-22-38(7-3)8-4)34-26(24-17-13-10-14-18-24)25(33-27)23-15-11-9-12-16-23/h9-18H,5-8,19-22H2,1-4H3,(H2,31,32,34,35,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.722 g/mol  logS: -7.17612  SlogP: 2.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732654  Sterimol/B1: 2.2651  Sterimol/B2: 2.52667  Sterimol/B3: 5.94365
  Sterimol/B4: 17.1284  Sterimol/L: 19.5092 
 
 Surface and Volume Properties
  Accessible surface: 948.494  Positive charged surface: 696.593  Negative charged surface: 247.419  Volume: 541.625
  Hydrophobic surface: 724.073  Hydrophilic surface: 224.421
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02388087
NCID-ZINC04430162