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ENAMINE-ZINC03437314

 MMsINC code: MMs01441519
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCCC1CNC(=O)CN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c26-19(23-14-18-12-7-13-29-18)15-25-20(27)22(24-21(25)28,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,26)(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.43788  SlogP: 2.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890357  Sterimol/B1: 2.097  Sterimol/B2: 3.45919  Sterimol/B3: 5.69924
  Sterimol/B4: 8.9418  Sterimol/L: 18.4147 
 
 Surface and Volume Properties
  Accessible surface: 667.123  Positive charged surface: 423.107  Negative charged surface: 244.015  Volume: 371.375
  Hydrophobic surface: 544.515  Hydrophilic surface: 122.608
 
 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.