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ENAMINE-ZINC04515994

 MMsINC code: MMs01545085
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H29N3O3/c1-12-7-4-5-10-18(12)16(23)20(17(24)19-18)11-15(22)21-13(2)8-6-9-14(21)3/h12-14H,4-11H2,1-3H3,(H,19,24)/t12-,13-,14+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=172.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.18255  SlogP: 2.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857503  Sterimol/B1: 2.40097  Sterimol/B2: 3.28473  Sterimol/B3: 4.35166
  Sterimol/B4: 7.23834  Sterimol/L: 15.2918 
 
 Surface and Volume Properties
  Accessible surface: 554.102  Positive charged surface: 406.94  Negative charged surface: 147.162  Volume: 324.375
  Hydrophobic surface: 423.21  Hydrophilic surface: 130.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.