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CHEMDIV-ZINC05043987

 MMsINC code: MMs00982899
Type: Neutral
Formula: C21H28FN3O3
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCCCOC
InChI:   InChI=1/C21H28FN3O3/c1-15-19(24-21(28-15)17-6-3-4-7-18(17)22)14-25-11-8-16(9-12-25)20(26)23-10-5-13-27-2/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.471 g/mol  logS: -4.34365  SlogP: 3.42022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791503  Sterimol/B1: 2.16851  Sterimol/B2: 3.9653  Sterimol/B3: 6.65515
  Sterimol/B4: 7.32144  Sterimol/L: 20.9826 
 
 Surface and Volume Properties
  Accessible surface: 715.645  Positive charged surface: 524.452  Negative charged surface: 191.193  Volume: 378.875
  Hydrophobic surface: 632.59  Hydrophilic surface: 83.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00982900
CHEMDIV-ZINC05043987