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NCID-ZINC05202653

 MMsINC code: MMs02448191
Type: Ionized
Formula: C28H45N3O2+2
SMILES:   O1CC[NH+](CC1)CCC(CC(C)C)(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)ccc
c2
InChI:   InChI=1/C28H43N3O2/c1-5-30(6-2)21-27(32)29-22-28(20-23(3)4,14-15-31-16-18-33-19-17-31)26-13-9-11-24-10-7-8-12-25(24)26/h7-13,23H,5-6,14-22H2,1-4H3,(H,29,32)/p+2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.687 g/mol  logS: -5.98702  SlogP: 1.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211942  Sterimol/B1: 2.2323  Sterimol/B2: 5.90978  Sterimol/B3: 7.09116
  Sterimol/B4: 9.31489  Sterimol/L: 18.2394 
 
 Surface and Volume Properties
  Accessible surface: 769.302  Positive charged surface: 599.469  Negative charged surface: 166.959  Volume: 501.5
  Hydrophobic surface: 635.057  Hydrophilic surface: 134.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02448190
NCID-ZINC05202653