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IBS-ZINC02428200

 MMsINC code: MMs01860878
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)ccc23)cc1
InChI:   InChI=1/C22H23N5O2/c1-28-16-5-3-15(4-6-16)26-9-11-27(12-10-26)22-21-20(23-14-24-22)18-8-7-17(29-2)13-19(18)25-21/h3-8,13-14,25H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.60314  SlogP: 3.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259976  Sterimol/B1: 2.4476  Sterimol/B2: 3.65837  Sterimol/B3: 4.54903
  Sterimol/B4: 7.73351  Sterimol/L: 21.1042 
 
 Surface and Volume Properties
  Accessible surface: 663.296  Positive charged surface: 492.786  Negative charged surface: 165.125  Volume: 370.25
  Hydrophobic surface: 540.212  Hydrophilic surface: 123.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.