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NCID-ZINC05106177

 MMsINC code: MMs02442321
Type: Neutral
Formula: C22H29N3O5
SMILES:   O(C(=O)C)c1ccc(cc1OC)C1N(NC2C1CN(C1CCCCC1)C2=O)C(=O)C
InChI:   InChI=1/C22H29N3O5/c1-13(26)25-21(15-9-10-18(30-14(2)27)19(11-15)29-3)17-12-24(22(28)20(17)23-25)16-7-5-4-6-8-16/h9-11,16-17,20-21,23H,4-8,12H2,1-3H3/t17-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.4453  SlogP: 2.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950511  Sterimol/B1: 2.11116  Sterimol/B2: 2.37867  Sterimol/B3: 5.93194
  Sterimol/B4: 9.68139  Sterimol/L: 18.7595 
 
 Surface and Volume Properties
  Accessible surface: 690.495  Positive charged surface: 498.96  Negative charged surface: 191.535  Volume: 396.625
  Hydrophobic surface: 577.684  Hydrophilic surface: 112.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.