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CHEMDIV-ZINC02169816

 MMsINC code: MMs00871232
Type: Neutral
Formula: C16H24N4O2
SMILES:   O=C1NNC(=O)c2c1cc(N(CCCCCCN)CC)cc2
InChI:   InChI=1/C16H24N4O2/c1-2-20(10-6-4-3-5-9-17)12-7-8-13-14(11-12)16(22)19-18-15(13)21/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -2.69096  SlogP: 1.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04871  Sterimol/B1: 2.42232  Sterimol/B2: 2.67406  Sterimol/B3: 3.78957
  Sterimol/B4: 9.14574  Sterimol/L: 17.8036 
 
 Surface and Volume Properties
  Accessible surface: 588.826  Positive charged surface: 424.657  Negative charged surface: 164.17  Volume: 304.625
  Hydrophobic surface: 327.096  Hydrophilic surface: 261.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00871233
CHEMDIV-ZINC02169816