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IFLAB-ZINC05259175

 MMsINC code: MMs02088119
Type: Neutral
Formula: C20H21N5O2
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C20H21N5O2/c1-24-9-11-25(12-10-24)19-8-7-17(22-23-19)15-4-2-5-16(14-15)21-20(26)18-6-3-13-27-18/h2-8,13-14H,9-12H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=156.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.5217  SlogP: 2.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165139  Sterimol/B1: 2.57898  Sterimol/B2: 3.37093  Sterimol/B3: 4.16321
  Sterimol/B4: 8.16639  Sterimol/L: 19.5346 
 
 Surface and Volume Properties
  Accessible surface: 645.083  Positive charged surface: 417.475  Negative charged surface: 221.937  Volume: 347.75
  Hydrophobic surface: 537.924  Hydrophilic surface: 107.159
 
 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


MMs02088120
IFLAB-ZINC05259175