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CHEMDIV-ZINC06389372

 MMsINC code: MMs00998545
Type: Neutral
Formula: C16H24N4O2
SMILES:   O=C1Nc2cc(ccc2NC1)C(=O)NCCN(CCCC)C
InChI:   InChI=1/C16H24N4O2/c1-3-4-8-20(2)9-7-17-16(22)12-5-6-13-14(10-12)19-15(21)11-18-13/h5-6,10,18H,3-4,7-9,11H2,1-2H3,(H,17,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -2.62049  SlogP: 1.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197522  Sterimol/B1: 2.48419  Sterimol/B2: 3.75862  Sterimol/B3: 4.25587
  Sterimol/B4: 4.25844  Sterimol/L: 20.7748 
 
 Surface and Volume Properties
  Accessible surface: 598.884  Positive charged surface: 449.787  Negative charged surface: 149.097  Volume: 305.75
  Hydrophobic surface: 419.356  Hydrophilic surface: 179.528
 
 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


MMs00998546
CHEMDIV-ZINC06389372