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COMGENEX-ZINC04374461

 MMsINC code: MMs01133615
Type: Neutral
Formula: C19H23N3O4
SMILES:   O1CCCC1CN(C(=O)c1ccc(cc1)C)CC(=O)Nc1noc(c1)C
InChI:   InChI=1/C19H23N3O4/c1-13-5-7-15(8-6-13)19(24)22(11-16-4-3-9-25-16)12-18(23)20-17-10-14(2)26-21-17/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,20,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=109.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.86139  SlogP: 2.55134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799789  Sterimol/B1: 2.33702  Sterimol/B2: 3.62809  Sterimol/B3: 3.75214
  Sterimol/B4: 11.4488  Sterimol/L: 16.0968 
 
 Surface and Volume Properties
  Accessible surface: 624.031  Positive charged surface: 402.785  Negative charged surface: 221.246  Volume: 340.375
  Hydrophobic surface: 525.886  Hydrophilic surface: 98.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.