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NCID-ZINC05664793

 MMsINC code: MMs02485377
Type: Ionized
Formula: C32H48N6+2
SMILES:   [NH+](CCCNc1cc(nc2c1ccc1c2ccc2c1nc(cc2NCCC[NH+](CC)CC)C)C)(C
C)CC
InChI:   InChI=1/C32H46N6/c1-7-37(8-2)19-11-17-33-29-21-23(5)35-31-25-14-16-28-30(34-18-12-20-38(9-3)10-4)22-24(6)36-32(28)26(25)13-15-27(29)31/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,33,35)(H,34,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.778 g/mol  logS: -6.11892  SlogP: 4.00644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206625  Sterimol/B1: 3.00308  Sterimol/B2: 4.39603  Sterimol/B3: 5.43451
  Sterimol/B4: 9.17592  Sterimol/L: 26.7238 
 
 Surface and Volume Properties
  Accessible surface: 978.401  Positive charged surface: 726.31  Negative charged surface: 228.84  Volume: 567.125
  Hydrophobic surface: 820.442  Hydrophilic surface: 157.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02485375
NCID-ZINC05664793