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IFLAB-ZINC05257894

 MMsINC code: MMs02086991
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(c1ccc(NC(=O)CC(NCCN(CC)CC)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C22H29N3O4/c1-3-25(4-2)15-14-23-20(22(27)28)16-21(26)24-17-10-12-19(13-11-17)29-18-8-6-5-7-9-18/h5-13,20,23H,3-4,14-16H2,1-2H3,(H,24,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.56669  SlogP: 3.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751371  Sterimol/B1: 2.25576  Sterimol/B2: 2.31952  Sterimol/B3: 5.82018
  Sterimol/B4: 9.84692  Sterimol/L: 18.0506 
 
 Surface and Volume Properties
  Accessible surface: 741.557  Positive charged surface: 495.865  Negative charged surface: 245.692  Volume: 397.875
  Hydrophobic surface: 565.192  Hydrophilic surface: 176.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.