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CHEMDIV-ZINC06900716

 MMsINC code: MMs01058916
Type: Neutral
Formula: C21H25N5O
SMILES:   O=C(N1CCN(CC1)CCC)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C21H25N5O/c1-3-11-24-12-14-25(15-13-24)21(27)17-6-8-18(9-7-17)26-16(2)23-19-5-4-10-22-20(19)26/h4-10H,3,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -4.10951  SlogP: 2.89672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354716  Sterimol/B1: 3.17152  Sterimol/B2: 3.40348  Sterimol/B3: 3.55204
  Sterimol/B4: 8.19667  Sterimol/L: 17.9724 
 
 Surface and Volume Properties
  Accessible surface: 650.619  Positive charged surface: 470.692  Negative charged surface: 179.926  Volume: 363.375
  Hydrophobic surface: 560.573  Hydrophilic surface: 90.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01058917
CHEMDIV-ZINC06900716