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NCID-ZINC01622275

 MMsINC code: MMs02270080
Type: Neutral
Formula: C26H44N4+2
SMILES:   [NH+](C(C([NH+](CC)CC)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)(CC)CC
InChI:   InChI=1/C26H42N4/c1-9-29(10-2)25(21-13-17-23(18-14-21)27(5)6)26(30(11-3)12-4)22-15-19-24(20-16-22)28(7)8/h13-20,25-26H,9-12H2,1-8H3/p+2/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.666 g/mol  logS: -4.037  SlogP: 2.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179069  Sterimol/B1: 2.56492  Sterimol/B2: 5.76839  Sterimol/B3: 6.51115
  Sterimol/B4: 9.00574  Sterimol/L: 19.1033 
 
 Surface and Volume Properties
  Accessible surface: 728.072  Positive charged surface: 616.243  Negative charged surface: 111.829  Volume: 478.875
  Hydrophobic surface: 631.888  Hydrophilic surface: 96.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02270081
NCID-ZINC01622275


MMs02270082
NCID-ZINC01622275