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NCID-ZINC01660208

 MMsINC code: MMs02297619
Type: Tautomer
Formula: C22H27N3S
SMILES:   S=C=NCCCN(CCCN1c2c(CCc3c1cccc3)cccc2)C
InChI:   InChI=1/C22H27N3S/c1-24(15-6-14-23-18-26)16-7-17-25-21-10-4-2-8-19(21)12-13-20-9-3-5-11-22(20)25/h2-5,8-11H,6-7,12-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.545 g/mol  logS: -4.81055  SlogP: 4.73804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125995  Sterimol/B1: 3.42366  Sterimol/B2: 3.82525  Sterimol/B3: 5.11141
  Sterimol/B4: 8.1901  Sterimol/L: 18.2126 
 
 Surface and Volume Properties
  Accessible surface: 675.625  Positive charged surface: 430.11  Negative charged surface: 245.515  Volume: 379.875
  Hydrophobic surface: 546.774  Hydrophilic surface: 128.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02297618
NCID-ZINC01660208