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CHEMDIV-ZINC02952607

 MMsINC code: MMs00897477
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1CN1C(=O)c2c(NC1=O)cc(cc2)C(=O)NCCCCC
InChI:   InChI=1/C19H25N3O4/c1-2-3-4-9-20-17(23)13-7-8-15-16(11-13)21-19(25)22(18(15)24)12-14-6-5-10-26-14/h7-8,11,14H,2-6,9-10,12H2,1H3,(H,20,23)(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -4.23248  SlogP: 2.7733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249562  Sterimol/B1: 3.43843  Sterimol/B2: 3.63334  Sterimol/B3: 3.67854
  Sterimol/B4: 4.49296  Sterimol/L: 22.3245 
 
 Surface and Volume Properties
  Accessible surface: 654.941  Positive charged surface: 475.074  Negative charged surface: 179.867  Volume: 346
  Hydrophobic surface: 497.517  Hydrophilic surface: 157.424
 
 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: no related molecules available.