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ASINEX-ZINC04969315

 MMsINC code: MMs00418326
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1CC(CC(C1)C)C)C(NCCN(C)C)C
InChI:   InChI=1/C14H29N3O/c1-11-8-12(2)10-17(9-11)14(18)13(3)15-6-7-16(4)5/h11-13,15H,6-10H2,1-5H3/t11-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -0.80685  SlogP: 1.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978425  Sterimol/B1: 2.07408  Sterimol/B2: 2.59733  Sterimol/B3: 5.48721
  Sterimol/B4: 7.15469  Sterimol/L: 15.6038 
 
 Surface and Volume Properties
  Accessible surface: 543.236  Positive charged surface: 449.71  Negative charged surface: 93.5258  Volume: 285.25
  Hydrophobic surface: 437.355  Hydrophilic surface: 105.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00418327
ASINEX-ZINC04969315