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IFLAB-ZINC05259430

 MMsINC code: MMs02088310
Type: Neutral
Formula: C20H21N5O2
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C20H21N5O2/c1-24-10-12-25(13-11-24)19-9-8-17(22-23-19)15-4-6-16(7-5-15)21-20(26)18-3-2-14-27-18/h2-9,14H,10-13H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=155.778 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: 0.0137558  Sterimol/B1: 2.67135  Sterimol/B2: 2.98979  Sterimol/B3: 3.52991
  Sterimol/B4: 5.00368  Sterimol/L: 22.3461 
 
 Surface and Volume Properties
  Accessible surface: 643.359  Positive charged surface: 416.248  Negative charged surface: 221.921  Volume: 348.625
  Hydrophobic surface: 536.261  Hydrophilic surface: 107.098
 
 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


MMs02088311
IFLAB-ZINC05259430