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NCID-ZINC01573592

 MMsINC code: MMs02232996
Type: Neutral
Formula: C25H27N3+2
SMILES:   [nH+]1c2c(cc3c4c5c(ccc24)cccc5cc3)c(NCCC[NH+](C)C)cc1C
InChI:   InChI=1/C25H25N3/c1-16-14-22(26-12-5-13-28(2)3)21-15-19-9-8-17-6-4-7-18-10-11-20(25(21)27-16)24(19)23(17)18/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.512 g/mol  logS: -7.21929  SlogP: 3.80622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014858  Sterimol/B1: 1.969  Sterimol/B2: 3.17099  Sterimol/B3: 3.38224
  Sterimol/B4: 10.6086  Sterimol/L: 19.675 
 
 Surface and Volume Properties
  Accessible surface: 669.881  Positive charged surface: 464.534  Negative charged surface: 168.885  Volume: 387.625
  Hydrophobic surface: 578.53  Hydrophilic surface: 91.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules


MMs02232997
NCID-ZINC01573592


MMs02232998
NCID-ZINC01573592