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CHEMDIV-ZINC04921396

 MMsINC code: MMs00967834
Type: Neutral
Formula: C21H29FN4O2
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C21H29FN4O2/c1-15-12-16(2)14-26(13-15)11-5-10-23-19(27)8-9-20-24-21(25-28-20)17-6-3-4-7-18(17)22/h3-4,6-7,15-16H,5,8-14H2,1-2H3,(H,23,27)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.487 g/mol  logS: -4.82558  SlogP: 3.29247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301506  Sterimol/B1: 2.05607  Sterimol/B2: 3.10829  Sterimol/B3: 4.00013
  Sterimol/B4: 7.80704  Sterimol/L: 22.0923 
 
 Surface and Volume Properties
  Accessible surface: 717.022  Positive charged surface: 498.386  Negative charged surface: 218.636  Volume: 382.875
  Hydrophobic surface: 582.99  Hydrophilic surface: 134.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00967835
CHEMDIV-ZINC04921396