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CHEMDIV-ZINC06780702

 MMsINC code: MMs01021349
Type: Neutral
Formula: C22H27FN6O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)CN1N=C(n2c(ccc2)C1=O)C
InChI:   InChI=1/C22H27FN6O2/c1-17-25-29(22(31)20-8-4-11-28(17)20)16-21(30)24-9-5-10-26-12-14-27(15-13-26)19-7-3-2-6-18(19)23/h2-4,6-8,11H,5,9-10,12-16H2,1H3,(H,24,30)

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Potential Energy
Epot(MMFF94)=168.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.496 g/mol  logS: -3.10317  SlogP: 1.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031388  Sterimol/B1: 2.30793  Sterimol/B2: 3.56816  Sterimol/B3: 4.03538
  Sterimol/B4: 7.24732  Sterimol/L: 23.8613 
 
 Surface and Volume Properties
  Accessible surface: 740.064  Positive charged surface: 494.457  Negative charged surface: 245.608  Volume: 401.375
  Hydrophobic surface: 600.742  Hydrophilic surface: 139.322
 
 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


MMs01021350
CHEMDIV-ZINC06780702