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IBS-ZINC02291860

 MMsINC code: MMs01825236
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1CN1C(=O)\C(=C/c2ccc(N(C)C)cc2)\C(=O)NC1=O
InChI:   InChI=1/C18H21N3O4/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(24)21(17(15)23)11-14-4-3-9-25-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,22,24)/b15-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.32754  SlogP: 1.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902421  Sterimol/B1: 2.77709  Sterimol/B2: 3.55641  Sterimol/B3: 4.51754
  Sterimol/B4: 7.86247  Sterimol/L: 15.5827 
 
 Surface and Volume Properties
  Accessible surface: 584.928  Positive charged surface: 446.459  Negative charged surface: 138.47  Volume: 320.375
  Hydrophobic surface: 463.009  Hydrophilic surface: 121.919
 
 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.