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COMGENEX-ZINC04608372

 MMsINC code: MMs01152201
Type: Neutral
Formula: C19H26N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCCN)-c1ccccc1
InChI:   InChI=1/C19H26N4O2/c20-13-7-2-5-12-17(24)23-14-8-6-11-16(23)19-21-18(22-25-19)15-9-3-1-4-10-15/h1,3-4,9-10,16H,2,5-8,11-14,20H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -4.15661  SlogP: 3.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659381  Sterimol/B1: 2.31255  Sterimol/B2: 3.40452  Sterimol/B3: 3.91433
  Sterimol/B4: 10.9739  Sterimol/L: 16.4356 
 
 Surface and Volume Properties
  Accessible surface: 639.613  Positive charged surface: 466.855  Negative charged surface: 172.758  Volume: 342.5
  Hydrophobic surface: 522.88  Hydrophilic surface: 116.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01152202
COMGENEX-ZINC04608372