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ENAMINE-ZINC04308912

 MMsINC code: MMs01538224
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)NCC2CCCCC2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H29N3O3/c1-13-7-5-6-10-18(13)16(23)21(17(24)20-18)12-15(22)19-11-14-8-3-2-4-9-14/h13-14H,2-12H2,1H3,(H,19,22)(H,20,24)/t13-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=20.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -4.05434  SlogP: 2.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484237  Sterimol/B1: 2.46493  Sterimol/B2: 3.16631  Sterimol/B3: 4.80976
  Sterimol/B4: 5.80608  Sterimol/L: 18.4706 
 
 Surface and Volume Properties
  Accessible surface: 592.046  Positive charged surface: 443.312  Negative charged surface: 148.734  Volume: 332.375
  Hydrophobic surface: 464.586  Hydrophilic surface: 127.46
 
 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.