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ENAMINE-ZINC03376035

 MMsINC code: MMs01404209
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2ncnc(N3CC(CCC3)CO)c2cc1-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c22-11-13-5-4-8-21(10-13)17-15-9-16(14-6-2-1-3-7-14)23-18(15)20-12-19-17/h1-3,6-7,9,12-13,22H,4-5,8,10-11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.61269  SlogP: 3.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297799  Sterimol/B1: 2.72765  Sterimol/B2: 3.05652  Sterimol/B3: 3.53664
  Sterimol/B4: 7.98496  Sterimol/L: 16.9516 
 
 Surface and Volume Properties
  Accessible surface: 561.18  Positive charged surface: 361.664  Negative charged surface: 195.038  Volume: 308.875
  Hydrophobic surface: 434.288  Hydrophilic surface: 126.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.