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COMGENEX-ZINC04381949

 MMsINC code: MMs01135655
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)NC1CCCCC1)Cc1ccccc1C
InChI:   InChI=1/C22H28N4O2/c1-15-7-5-6-8-16(15)13-20-24-19-11-12-26(14-18(19)21(27)25-20)22(28)23-17-9-3-2-4-10-17/h5-8,17H,2-4,9-14H2,1H3,(H,23,28)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=25.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.68798  SlogP: 3.06789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927431  Sterimol/B1: 2.12472  Sterimol/B2: 3.27712  Sterimol/B3: 6.44026
  Sterimol/B4: 6.84218  Sterimol/L: 18.2421 
 
 Surface and Volume Properties
  Accessible surface: 657.038  Positive charged surface: 471.037  Negative charged surface: 186.001  Volume: 375.5
  Hydrophobic surface: 550.898  Hydrophilic surface: 106.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01135656
COMGENEX-ZINC04381949