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CHEMDIV-ZINC06806947

 MMsINC code: MMs01034404
Type: Neutral
Formula: C21H25N5O
SMILES:   O=C(N1CCN(CC1)CCC)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C21H25N5O/c1-2-10-23-13-15-25(16-14-23)21(27)19-17-22-26(18-8-4-3-5-9-18)20(19)24-11-6-7-12-24/h3-9,11-12,17H,2,10,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -2.62699  SlogP: 2.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728335  Sterimol/B1: 2.57856  Sterimol/B2: 4.30628  Sterimol/B3: 5.41048
  Sterimol/B4: 5.72838  Sterimol/L: 19.0652 
 
 Surface and Volume Properties
  Accessible surface: 629.902  Positive charged surface: 422.906  Negative charged surface: 206.996  Volume: 363.5
  Hydrophobic surface: 543.919  Hydrophilic surface: 85.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01034405
CHEMDIV-ZINC06806947