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ASINEX-ZINC04102861

 MMsINC code: MMs00303560
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(C)c1cc(NC(=O)N2CCN(CC2)CC=2NC(=O)c3c(N=2)cccc3)ccc1
InChI:   InChI=1/C21H23N5O3/c1-29-16-6-4-5-15(13-16)22-21(28)26-11-9-25(10-12-26)14-19-23-18-8-3-2-7-17(18)20(27)24-19/h2-8,13H,9-12,14H2,1H3,(H,22,28)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=111.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.02022  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300707  Sterimol/B1: 2.88427  Sterimol/B2: 3.11023  Sterimol/B3: 4.26895
  Sterimol/B4: 7.85156  Sterimol/L: 19.1899 
 
 Surface and Volume Properties
  Accessible surface: 658.916  Positive charged surface: 462.783  Negative charged surface: 196.133  Volume: 367.875
  Hydrophobic surface: 533.914  Hydrophilic surface: 125.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00303561
ASINEX-ZINC04102861