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PUBCHEM-ZINC02972558

 MMsINC code: MMs02970103
Type: Neutral
Formula: C21H27FN4O
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)C(C)C)c2cccnc2)cc1
InChI:   InChI=1/C21H27FN4O/c1-16(2)21(27)24-15-20(17-4-3-9-23-14-17)26-12-10-25(11-13-26)19-7-5-18(22)6-8-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -2.74723  SlogP: 2.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158556  Sterimol/B1: 2.52907  Sterimol/B2: 2.74608  Sterimol/B3: 5.19108
  Sterimol/B4: 10.9349  Sterimol/L: 15.9506 
 
 Surface and Volume Properties
  Accessible surface: 646.754  Positive charged surface: 443.629  Negative charged surface: 203.125  Volume: 364
  Hydrophobic surface: 548.248  Hydrophilic surface: 98.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02970104
PUBCHEM-ZINC02972558