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PUBCHEM-ZINC00481456

 MMsINC code: MMs02690223
Type: Neutral
Formula: C16H24N4O3
SMILES:   O1CCN(CC1)C(=O)c1cccnc1N1CCN(CC1)CCO
InChI:   InChI=1/C16H24N4O3/c21-11-8-18-4-6-19(7-5-18)15-14(2-1-3-17-15)16(22)20-9-12-23-13-10-20/h1-3,21H,4-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.393 g/mol  logS: -0.54122  SlogP: -0.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104583  Sterimol/B1: 2.66696  Sterimol/B2: 3.69496  Sterimol/B3: 3.73657
  Sterimol/B4: 8.98828  Sterimol/L: 14.5797 
 
 Surface and Volume Properties
  Accessible surface: 558.978  Positive charged surface: 479.529  Negative charged surface: 79.4485  Volume: 308
  Hydrophobic surface: 458.748  Hydrophilic surface: 100.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02690224
PUBCHEM-ZINC00481456