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NCID-ZINC05640045

 MMsINC code: MMs02481601
Type: Tautomer
Formula: C26H27N3
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)cc1\C=C/c1c2c(ccc1)cccc2
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)/b16-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.523 g/mol  logS: -6.14762  SlogP: 5.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652404  Sterimol/B1: 3.00983  Sterimol/B2: 3.70898  Sterimol/B3: 4.42795
  Sterimol/B4: 8.44795  Sterimol/L: 20.3383 
 
 Surface and Volume Properties
  Accessible surface: 692.904  Positive charged surface: 476.327  Negative charged surface: 206.193  Volume: 399.625
  Hydrophobic surface: 666.63  Hydrophilic surface: 26.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Parent related molecule:


MMs02481600
NCID-ZINC05640045