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PUBCHEM-ZINC01926754

 MMsINC code: MMs02830910
Type: Neutral
Formula: C15H21N3O
SMILES:   OCCC1N(CCNC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H21N3O/c19-8-5-13-10-16-6-7-18(13)11-12-9-17-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,19H,5-8,10-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -1.46124  SlogP: 1.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806859  Sterimol/B1: 2.34278  Sterimol/B2: 3.73472  Sterimol/B3: 4.40365
  Sterimol/B4: 5.74263  Sterimol/L: 14.8018 
 
 Surface and Volume Properties
  Accessible surface: 489.876  Positive charged surface: 349.522  Negative charged surface: 137.057  Volume: 264
  Hydrophobic surface: 352.94  Hydrophilic surface: 136.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02830911
PUBCHEM-ZINC01926754