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NCID-ZINC04771743

 MMsINC code: MMs02402832
Type: Neutral
Formula: C17H21N3O3
SMILES:   O=C1NC(=NC(C(OCC)=O)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C17H21N3O3/c1-2-23-16(22)14-13(15(21)20-17(18)19-14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H3,18,19,20,21)

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Potential Energy
Epot(MMFF94)=23.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -4.71276  SlogP: 1.66107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334453  Sterimol/B1: 2.53128  Sterimol/B2: 3.11497  Sterimol/B3: 3.26058
  Sterimol/B4: 9.58566  Sterimol/L: 16.7231 
 
 Surface and Volume Properties
  Accessible surface: 609.065  Positive charged surface: 412.639  Negative charged surface: 196.427  Volume: 309.625
  Hydrophobic surface: 406.871  Hydrophilic surface: 202.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.