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PUBCHEM-ZINC02135012

 MMsINC code: MMs02874603
Type: Neutral
Formula: C17H20N2
SMILES:   NC(=N)c1cc(ccc1)-c1ccccc1CCCC
InChI:   InChI=1/C17H20N2/c1-2-3-7-13-8-4-5-11-16(13)14-9-6-10-15(12-14)17(18)19/h4-6,8-12H,2-3,7H2,1H3,(H3,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -6.28372  SlogP: 3.98024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225562  Sterimol/B1: 2.53151  Sterimol/B2: 2.85141  Sterimol/B3: 5.81709
  Sterimol/B4: 9.7249  Sterimol/L: 13.0158 
 
 Surface and Volume Properties
  Accessible surface: 508.756  Positive charged surface: 317.651  Negative charged surface: 188.198  Volume: 273.375
  Hydrophobic surface: 368.9  Hydrophilic surface: 139.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02874604
PUBCHEM-ZINC02135012