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ENAMINE-ZINC06358062

 MMsINC code: MMs01662256
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C1N(CN2CCCCC2CC)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C17H29N3O2/c1-3-14-6-4-5-11-19(14)12-20-15(21)17(18-16(20)22)9-7-13(2)8-10-17/h13-14H,3-12H2,1-2H3,(H,18,22)/t13-,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=22.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -2.90737  SlogP: 2.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858945  Sterimol/B1: 2.84826  Sterimol/B2: 3.08025  Sterimol/B3: 4.19297
  Sterimol/B4: 6.47578  Sterimol/L: 15.1581 
 
 Surface and Volume Properties
  Accessible surface: 545.404  Positive charged surface: 417.332  Negative charged surface: 128.072  Volume: 312.625
  Hydrophobic surface: 420.661  Hydrophilic surface: 124.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.