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COMGENEX-ZINC06769769

 MMsINC code: MMs01203121
Type: Neutral
Formula: C19H32N3O3S+
SMILES:   s1ccnc1C[NH2+]CCCN(C(=O)C1CCCCC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C19H31N3O3S/c1-19(2,3)25-18(24)22(17(23)15-8-5-4-6-9-15)12-7-10-20-14-16-21-11-13-26-16/h11,13,15,20H,4-10,12,14H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.549 g/mol  logS: -3.37107  SlogP: 3.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872972  Sterimol/B1: 2.392  Sterimol/B2: 3.56854  Sterimol/B3: 4.74463
  Sterimol/B4: 9.01302  Sterimol/L: 19.1511 
 
 Surface and Volume Properties
  Accessible surface: 684.231  Positive charged surface: 496.127  Negative charged surface: 188.104  Volume: 390.125
  Hydrophobic surface: 559.478  Hydrophilic surface: 124.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01203122
COMGENEX-ZINC06769769