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ENAMINE-ZINC03218724

 MMsINC code: MMs01312010
Type: Neutral
Formula: C23H30N3OS+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(CCCN3CCOCC3)C(=C1)C)C)cccc2
InChI:   InChI=1/C23H30N3OS/c1-18-15-20(17-23-24(3)21-7-4-5-8-22(21)28-23)16-19(2)26(18)10-6-9-25-11-13-27-14-12-25/h4-5,7-8,15-17H,6,9-14H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=153.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -3.85573  SlogP: 4.3139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088378  Sterimol/B1: 2.18353  Sterimol/B2: 3.54913  Sterimol/B3: 5.40475
  Sterimol/B4: 9.35893  Sterimol/L: 19.2231 
 
 Surface and Volume Properties
  Accessible surface: 683.704  Positive charged surface: 489.478  Negative charged surface: 188.823  Volume: 402
  Hydrophobic surface: 628.982  Hydrophilic surface: 54.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01312011
ENAMINE-ZINC03218724