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ENAMINE-ZINC05168065

 MMsINC code: MMs01594424
Type: Neutral
Formula: C18H26N4O3
SMILES:   O=C1N(CC(=O)NC2(CCCCC2)C#N)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H26N4O3/c1-13-7-3-6-10-18(13)15(24)22(16(25)21-18)11-14(23)20-17(12-19)8-4-2-5-9-17/h13H,2-11H2,1H3,(H,20,23)(H,21,25)/t13-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=39.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.72848  SlogP: 1.82978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659478  Sterimol/B1: 2.50268  Sterimol/B2: 4.13161  Sterimol/B3: 4.59714
  Sterimol/B4: 5.9846  Sterimol/L: 16.6019 
 
 Surface and Volume Properties
  Accessible surface: 573.052  Positive charged surface: 394.093  Negative charged surface: 178.959  Volume: 330.25
  Hydrophobic surface: 405.967  Hydrophilic surface: 167.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.