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CHEMDIV-ZINC06724108

 MMsINC code: MMs01001722
Type: Neutral
Formula: C20H27FN4O
SMILES:   Fc1ccccc1NC(=O)CN1CCN(CC1)CCn1c(ccc1C)C
InChI:   InChI=1/C20H27FN4O/c1-16-7-8-17(2)25(16)14-13-23-9-11-24(12-10-23)15-20(26)22-19-6-4-3-5-18(19)21/h3-8H,9-15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.461 g/mol  logS: -2.58492  SlogP: 2.76674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370224  Sterimol/B1: 2.22051  Sterimol/B2: 3.10874  Sterimol/B3: 4.6111
  Sterimol/B4: 6.63166  Sterimol/L: 19.8054 
 
 Surface and Volume Properties
  Accessible surface: 653.488  Positive charged surface: 447.588  Negative charged surface: 205.9  Volume: 359.75
  Hydrophobic surface: 608.964  Hydrophilic surface: 44.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01001723
CHEMDIV-ZINC06724108