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ENAMINE-ZINC03595838

 MMsINC code: MMs01519934
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H29N3O3/c1-12-6-8-14(9-7-12)19-15(22)11-21-16(23)18(20-17(21)24)10-4-3-5-13(18)2/h12-14H,3-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,13-,14+,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.86633  SlogP: 2.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799775  Sterimol/B1: 2.48464  Sterimol/B2: 3.46734  Sterimol/B3: 5.42952
  Sterimol/B4: 6.0391  Sterimol/L: 17.1301 
 
 Surface and Volume Properties
  Accessible surface: 586.245  Positive charged surface: 420.325  Negative charged surface: 165.92  Volume: 332.375
  Hydrophobic surface: 442.139  Hydrophilic surface: 144.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.