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NCID-ZINC05765476

 MMsINC code: MMs02496474
Type: Neutral
Formula: C32H29N4+
SMILES:   [nH+]1c2c(cccc2)c(NCC2CCN(CC2)c2c3c(nc4c2cccc4)cccc3)c2c1ccc
c2
InChI:   InChI=1/C32H28N4/c1-5-13-27-23(9-1)31(24-10-2-6-14-28(24)34-27)33-21-22-17-19-36(20-18-22)32-25-11-3-7-15-29(25)35-30-16-8-4-12-26(30)32/h1-16,22H,17-21H2,(H,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.612 g/mol  logS: -8.37785  SlogP: 6.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579152  Sterimol/B1: 2.097  Sterimol/B2: 2.70901  Sterimol/B3: 5.27394
  Sterimol/B4: 9.34829  Sterimol/L: 19.3695 
 
 Surface and Volume Properties
  Accessible surface: 767.474  Positive charged surface: 467.672  Negative charged surface: 283.45  Volume: 478.25
  Hydrophobic surface: 688.644  Hydrophilic surface: 78.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02496475
NCID-ZINC05765476