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NCID-ZINC05640045

 MMsINC code: MMs02481600
Type: Neutral
Formula: C26H28N3+
SMILES:   [NH+](CCCNc1cc(nc2c1cccc2)\C=C/c1c2c(ccc1)cccc2)(C)C
InChI:   InChI=1/C26H27N3/c1-29(2)18-8-17-27-26-19-22(28-25-14-6-5-13-24(25)26)16-15-21-11-7-10-20-9-3-4-12-23(20)21/h3-7,9-16,19H,8,17-18H2,1-2H3,(H,27,28)/p+1/b16-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.531 g/mol  logS: -6.12323  SlogP: 4.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065928  Sterimol/B1: 3.75362  Sterimol/B2: 4.1362  Sterimol/B3: 5.88317
  Sterimol/B4: 7.90487  Sterimol/L: 19.6879 
 
 Surface and Volume Properties
  Accessible surface: 703.199  Positive charged surface: 499.041  Negative charged surface: 194.297  Volume: 412.75
  Hydrophobic surface: 622.838  Hydrophilic surface: 80.361
 
 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


MMs02481601
NCID-ZINC05640045