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IBS-ZINC02262957

 MMsINC code: MMs01818074
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H23N5O3/c1-29-21(28)20-19(15-6-2-3-7-16(15)23-20)24-18(27)14-25-10-12-26(13-11-25)17-8-4-5-9-22-17/h2-9,23H,10-14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -3.23312  SlogP: 2.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634993  Sterimol/B1: 2.02474  Sterimol/B2: 3.30936  Sterimol/B3: 4.99871
  Sterimol/B4: 9.8991  Sterimol/L: 19.4525 
 
 Surface and Volume Properties
  Accessible surface: 676.979  Positive charged surface: 503.849  Negative charged surface: 168.814  Volume: 371.125
  Hydrophobic surface: 569.067  Hydrophilic surface: 107.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01818075
IBS-ZINC02262957