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IBS-ZINC06665214

 MMsINC code: MMs01964250
Type: Neutral
Formula: C22H23N7O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2nc3n(c12)C=C(N3CCCn1ccnc1)C)C
InChI:   InChI=1/C22H23N7O2/c1-16-13-28-18-19(24-21(28)27(16)11-6-10-26-12-9-23-15-26)25(2)22(31)29(20(18)30)14-17-7-4-3-5-8-17/h3-5,7-9,12-13,15H,6,10-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.473 g/mol  logS: -3.97404  SlogP: 3.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141961  Sterimol/B1: 2.31855  Sterimol/B2: 4.99244  Sterimol/B3: 5.16545
  Sterimol/B4: 9.06557  Sterimol/L: 17.1015 
 
 Surface and Volume Properties
  Accessible surface: 695.395  Positive charged surface: 487.269  Negative charged surface: 208.126  Volume: 395.375
  Hydrophobic surface: 562.016  Hydrophilic surface: 133.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.