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ASINEX-ZINC04971401

 MMsINC code: MMs00418992
Type: Neutral
Formula: C24H30FN3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCCN1C(CCCC1C)C
InChI:   InChI=1/C24H30FN3OS/c1-17-5-3-6-18(2)27(17)13-4-12-26-24(29)22-15-23-21(11-14-30-23)28(22)16-19-7-9-20(25)10-8-19/h7-11,14-15,17-18H,3-6,12-13,16H2,1-2H3,(H,26,29)/t17-,18+

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Potential Energy
Epot(MMFF94)=55.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.588 g/mol  logS: -5.0615  SlogP: 5.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688529  Sterimol/B1: 2.15766  Sterimol/B2: 4.53437  Sterimol/B3: 6.12282
  Sterimol/B4: 7.47821  Sterimol/L: 18.0374 
 
 Surface and Volume Properties
  Accessible surface: 710.118  Positive charged surface: 428.091  Negative charged surface: 282.027  Volume: 417.25
  Hydrophobic surface: 630.331  Hydrophilic surface: 79.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00418993
ASINEX-ZINC04971401