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ANALYTICONDISCOVERY-ZINC08299091

 MMsINC code: MMs00040676
Type: Neutral
Formula: C21H27FN6O2
SMILES:   Fc1ccc(cc1)-c1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NCCNC(=O)C
InChI:   InChI=1/C21H27FN6O2/c1-14(29)23-7-8-24-21(30)19-12-27-9-6-16(19)10-18(27)11-28-13-20(25-26-28)15-2-4-17(22)5-3-15/h2-5,13,16,18-19H,6-12H2,1H3,(H,23,29)(H,24,30)/t16-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.485 g/mol  logS: -2.70977  SlogP: 1.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589691  Sterimol/B1: 2.90113  Sterimol/B2: 3.70535  Sterimol/B3: 4.05096
  Sterimol/B4: 8.67675  Sterimol/L: 20.6698 
 
 Surface and Volume Properties
  Accessible surface: 704.042  Positive charged surface: 457.832  Negative charged surface: 246.21  Volume: 386.875
  Hydrophobic surface: 566.722  Hydrophilic surface: 137.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040677
ANALYTICONDISCOVERY-ZINC08299091