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PUBCHEM-ZINC04968838

 MMsINC code: MMs03186761
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(Nc1cc2CCCc2cc1)C(N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C20H25N5O/c1-15(19(26)23-18-7-6-16-4-2-5-17(16)14-18)24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3,6-9,14-15H,2,4-5,10-13H2,1H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -4.54828  SlogP: 2.11444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397321  Sterimol/B1: 2.14785  Sterimol/B2: 2.24211  Sterimol/B3: 5.18445
  Sterimol/B4: 7.58495  Sterimol/L: 19.9722 
 
 Surface and Volume Properties
  Accessible surface: 636.184  Positive charged surface: 488.881  Negative charged surface: 147.303  Volume: 347.875
  Hydrophobic surface: 551.291  Hydrophilic surface: 84.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03186762
PUBCHEM-ZINC04968838