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NCID-ZINC05202722

 MMsINC code: MMs02448241
Type: Ionized
Formula: C28H49N4O+3
SMILES:   O=C(NCC(CCC[NH+](C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](C
C)CC
InChI:   InChI=1/C28H46N4O/c1-7-32(8-2)22-27(33)29-23-28(18-12-20-30(3)4,19-13-21-31(5)6)26-17-11-15-24-14-9-10-16-25(24)26/h9-11,14-17H,7-8,12-13,18-23H2,1-6H3,(H,29,33)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.727 g/mol  logS: -4.30148  SlogP: -0.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149752  Sterimol/B1: 2.55218  Sterimol/B2: 6.90725  Sterimol/B3: 8.19508
  Sterimol/B4: 8.42009  Sterimol/L: 18.7243 
 
 Surface and Volume Properties
  Accessible surface: 834.708  Positive charged surface: 691.056  Negative charged surface: 139.987  Volume: 522
  Hydrophobic surface: 644.378  Hydrophilic surface: 190.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 0
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Parent related molecule:


MMs02448240
NCID-ZINC05202722