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NCID-ZINC01678484

 MMsINC code: MMs02313238
Type: Neutral
Formula: C24H31F3N4OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCNCCO)cc(cc2)C(F)(F)F
InChI:   InChI=1/C24H31F3N4OS/c25-24(26,27)19-6-7-23-21(18-19)31(20-4-1-2-5-22(20)33-23)11-3-10-29-13-15-30(16-14-29)12-8-28-9-17-32/h1-2,4-7,18,28,32H,3,8-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.599 g/mol  logS: -4.50754  SlogP: 4.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738435  Sterimol/B1: 2.46831  Sterimol/B2: 3.01405  Sterimol/B3: 5.75637
  Sterimol/B4: 10.3452  Sterimol/L: 19.8965 
 
 Surface and Volume Properties
  Accessible surface: 766.175  Positive charged surface: 505.862  Negative charged surface: 260.313  Volume: 441.75
  Hydrophobic surface: 555.584  Hydrophilic surface: 210.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02313239
NCID-ZINC01678484