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IBS-ZINC02305128

 MMsINC code: MMs01828239
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C(C)c1cc(-n2c3nc4c(nc3c(C(=O)NCCCC)c2N)cccc4)ccc1
InChI:   InChI=1/C23H23N5O2/c1-3-4-12-25-23(30)19-20-22(27-18-11-6-5-10-17(18)26-20)28(21(19)24)16-9-7-8-15(13-16)14(2)29/h5-11,13H,3-4,12,24H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.90501  SlogP: 3.8884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656466  Sterimol/B1: 3.50412  Sterimol/B2: 3.75628  Sterimol/B3: 5.26571
  Sterimol/B4: 10.409  Sterimol/L: 19.0573 
 
 Surface and Volume Properties
  Accessible surface: 709.473  Positive charged surface: 443.45  Negative charged surface: 266.023  Volume: 389.375
  Hydrophobic surface: 522.164  Hydrophilic surface: 187.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.