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IBS-ZINC05119921

 MMsINC code: MMs01923609
Type: Neutral
Formula: C15H21N3O4
SMILES:   O1CCCC1CN\C(\CC)=C/1\C(=O)N(CC=C)C(=O)NC\1=O
InChI:   InChI=1/C15H21N3O4/c1-3-7-18-14(20)12(13(19)17-15(18)21)11(4-2)16-9-10-6-5-8-22-10/h3,10,16H,1,4-9H2,2H3,(H,17,19,21)/b12-11-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=27.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -2.17008  SlogP: 0.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783412  Sterimol/B1: 2.51179  Sterimol/B2: 2.65523  Sterimol/B3: 4.24317
  Sterimol/B4: 8.99355  Sterimol/L: 14.5286 
 
 Surface and Volume Properties
  Accessible surface: 551.946  Positive charged surface: 387.936  Negative charged surface: 164.01  Volume: 290
  Hydrophobic surface: 348.193  Hydrophilic surface: 203.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01923610
IBS-ZINC05119921