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PUBCHEM-ZINC06229458

 MMsINC code: MMs03624397
Type: Neutral
Formula: C23H25N5O2
SMILES:   O1CCN(CC1)CCNC(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C23H25N5O2/c29-22(25-11-12-27-13-15-30-16-14-27)9-8-20-18-28(21-6-2-1-3-7-21)26-23(20)19-5-4-10-24-17-19/h1-10,17-18H,11-16H2,(H,25,29)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -3.51715  SlogP: 2.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160871  Sterimol/B1: 2.54802  Sterimol/B2: 3.06276  Sterimol/B3: 3.21156
  Sterimol/B4: 12.381  Sterimol/L: 20.3037 
 
 Surface and Volume Properties
  Accessible surface: 732.014  Positive charged surface: 490.814  Negative charged surface: 241.199  Volume: 398
  Hydrophobic surface: 620.767  Hydrophilic surface: 111.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03624398
PUBCHEM-ZINC06229458