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NCID-ZINC05004789

 MMsINC code: MMs02427038
Type: Tautomer
Formula: C24H29N3
SMILES:   [nH]1c2c(CN(C2CNCc2ccccc2)C2CCCCC2)c2c1cccc2
InChI:   InChI=1/C24H29N3/c1-3-9-18(10-4-1)15-25-16-23-24-21(20-13-7-8-14-22(20)26-24)17-27(23)19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19,23,25-26H,2,5-6,11-12,15-17H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.517 g/mol  logS: -4.82753  SlogP: 5.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911339  Sterimol/B1: 3.51684  Sterimol/B2: 3.54062  Sterimol/B3: 4.40725
  Sterimol/B4: 7.69019  Sterimol/L: 18.1737 
 
 Surface and Volume Properties
  Accessible surface: 652.091  Positive charged surface: 438.788  Negative charged surface: 207.533  Volume: 377.625
  Hydrophobic surface: 609.054  Hydrophilic surface: 43.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02427037
NCID-ZINC05004789