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PUBCHEM-ZINC00261005

 MMsINC code: MMs02647338
Type: Neutral
Formula: C18H29N3S
SMILES:   S=C(Nc1cc(ccc1C)C)N1CCC(N(C(C)C)C)CC1
InChI:   InChI=1/C18H29N3S/c1-13(2)20(5)16-8-10-21(11-9-16)18(22)19-17-12-14(3)6-7-15(17)4/h6-7,12-13,16H,8-11H2,1-5H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.517 g/mol  logS: -4.51486  SlogP: 3.80484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580006  Sterimol/B1: 1.97581  Sterimol/B2: 2.88886  Sterimol/B3: 4.48863
  Sterimol/B4: 7.54691  Sterimol/L: 16.7594 
 
 Surface and Volume Properties
  Accessible surface: 590.385  Positive charged surface: 410.033  Negative charged surface: 180.353  Volume: 335.375
  Hydrophobic surface: 501.859  Hydrophilic surface: 88.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02647339
PUBCHEM-ZINC00261005