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IBS-ZINC05345462

 MMsINC code: MMs01941239
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C22H23N5O2/c1-28-19-9-8-16(12-20(19)29-2)10-11-23-21-18-13-26-27(22(18)25-15-24-21)14-17-6-4-3-5-7-17/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.03472  SlogP: 3.81277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504738  Sterimol/B1: 2.09948  Sterimol/B2: 4.25153  Sterimol/B3: 4.37617
  Sterimol/B4: 7.45804  Sterimol/L: 20.3826 
 
 Surface and Volume Properties
  Accessible surface: 707.482  Positive charged surface: 532.11  Negative charged surface: 169.36  Volume: 379.875
  Hydrophobic surface: 595.091  Hydrophilic surface: 112.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.