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IBS-ZINC02290412

 MMsINC code: MMs01824861
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1ccc(OC)cc1-n1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3
InChI:   InChI=1/C23H25N5O3/c1-4-5-12-25-23(29)19-20-22(27-16-9-7-6-8-15(16)26-20)28(21(19)24)17-13-14(30-2)10-11-18(17)31-3/h6-11,13H,4-5,12,24H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -5.6935  SlogP: 3.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141654  Sterimol/B1: 3.75635  Sterimol/B2: 4.06915  Sterimol/B3: 6.87777
  Sterimol/B4: 10.2182  Sterimol/L: 18.0631 
 
 Surface and Volume Properties
  Accessible surface: 746.701  Positive charged surface: 534.566  Negative charged surface: 212.135  Volume: 404.625
  Hydrophobic surface: 582.5  Hydrophilic surface: 164.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.