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PUBCHEM-ZINC03603085

 MMsINC code: MMs03019584
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(N(CC)CC)c1ccc(nc1)N1CCN(CC1)C
InChI:   InChI=1/C15H24N4O/c1-4-18(5-2)15(20)13-6-7-14(16-12-13)19-10-8-17(3)9-11-19/h6-7,12H,4-5,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -1.1067  SlogP: 1.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382827  Sterimol/B1: 2.76101  Sterimol/B2: 2.80528  Sterimol/B3: 3.83711
  Sterimol/B4: 5.72728  Sterimol/L: 17.126 
 
 Surface and Volume Properties
  Accessible surface: 535.487  Positive charged surface: 440.817  Negative charged surface: 94.6703  Volume: 288
  Hydrophobic surface: 439.074  Hydrophilic surface: 96.413
 
 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


MMs03019585
PUBCHEM-ZINC03603085