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ENAMINE-ZINC05500609

 MMsINC code: MMs01617321
Type: Neutral
Formula: C25H27N2OS+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(CC3OCCC3)C(=C1)C)C)c1c(cc2)cccc1
InChI:   InChI=1/C25H27N2OS/c1-17-13-19(14-18(2)27(17)16-21-8-6-12-28-21)15-24-26(3)25-22-9-5-4-7-20(22)10-11-23(25)29-24/h4-5,7,9-11,13-15,21H,6,8,12,16H2,1-3H3/q+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=192.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -6.03749  SlogP: 5.9238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565519  Sterimol/B1: 2.43666  Sterimol/B2: 4.26009  Sterimol/B3: 4.37298
  Sterimol/B4: 8.12611  Sterimol/L: 18.7464 
 
 Surface and Volume Properties
  Accessible surface: 669.585  Positive charged surface: 430.391  Negative charged surface: 223.185  Volume: 401.75
  Hydrophobic surface: 630.907  Hydrophilic surface: 38.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.