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NANOSIN-ZINC04253160

 MMsINC code: MMs02204324
Type: Neutral
Formula: C26H27N4+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3cc(ccc3ncc2)-c2ccccc2)cc1)C
InChI:   InChI=1/C26H26N4/c1-29-15-17-30(18-16-29)23-10-8-22(9-11-23)28-26-13-14-27-25-12-7-21(19-24(25)26)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -5.96987  SlogP: 3.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509066  Sterimol/B1: 3.37616  Sterimol/B2: 4.32769  Sterimol/B3: 4.42861
  Sterimol/B4: 8.87074  Sterimol/L: 19.1017 
 
 Surface and Volume Properties
  Accessible surface: 718.371  Positive charged surface: 508.137  Negative charged surface: 201.337  Volume: 413.625
  Hydrophobic surface: 631.974  Hydrophilic surface: 86.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02204325
NANOSIN-ZINC04253160