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IBS-ZINC05069034

 MMsINC code: MMs01920958
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OCC(CC)CC)=O)c1N)cccc3
InChI:   InChI=1/C22H28N4O3/c1-3-14(4-2)13-29-22(27)18-19-21(25-17-10-6-5-9-16(17)24-19)26(20(18)23)12-15-8-7-11-28-15/h5-6,9-10,14-15H,3-4,7-8,11-13,23H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.41649  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102136  Sterimol/B1: 2.84118  Sterimol/B2: 5.77242  Sterimol/B3: 5.97941
  Sterimol/B4: 7.81145  Sterimol/L: 16.9995 
 
 Surface and Volume Properties
  Accessible surface: 698.089  Positive charged surface: 495.38  Negative charged surface: 202.709  Volume: 390.375
  Hydrophobic surface: 548.354  Hydrophilic surface: 149.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.