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CHEMDIV-ZINC05022584

 MMsINC code: MMs00979528
Type: Neutral
Formula: C23H29FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1CC(CC(C1)C)C)-c1ccccc1F)C
InChI:   InChI=1/C23H29FN4OS/c1-15-11-16(2)14-28(13-15)10-6-9-25-22(29)20-12-18-21(26-27(3)23(18)30-20)17-7-4-5-8-19(17)24/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3,(H,25,29)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.22642  SlogP: 4.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203345  Sterimol/B1: 2.40713  Sterimol/B2: 3.75157  Sterimol/B3: 4.8937
  Sterimol/B4: 7.47785  Sterimol/L: 22.8502 
 
 Surface and Volume Properties
  Accessible surface: 754.339  Positive charged surface: 499.794  Negative charged surface: 248.571  Volume: 415.25
  Hydrophobic surface: 644.389  Hydrophilic surface: 109.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00979529
CHEMDIV-ZINC05022584