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IBS-ZINC02418876

 MMsINC code: MMs01857740
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H24N4O3/c1-4-29-15-6-7-17-16(12-15)20-21(26-17)22(25-13-24-20)23-10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.80856  SlogP: 4.18157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421318  Sterimol/B1: 3.94125  Sterimol/B2: 4.34812  Sterimol/B3: 4.67011
  Sterimol/B4: 5.36939  Sterimol/L: 23.7693 
 
 Surface and Volume Properties
  Accessible surface: 713.936  Positive charged surface: 532.998  Negative charged surface: 174.96  Volume: 381.625
  Hydrophobic surface: 562.301  Hydrophilic surface: 151.635
 
 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.