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IFLAB-ZINC05256458

 MMsINC code: MMs02086083
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N1CCn2c(ccc2)C1c1cccnc1
InChI:   InChI=1/C21H22N4O3/c1-27-16-7-8-17(19(13-16)28-2)23-21(26)25-12-11-24-10-4-6-18(24)20(25)15-5-3-9-22-14-15/h3-10,13-14,20H,11-12H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -2.33961  SlogP: 3.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607604  Sterimol/B1: 3.28468  Sterimol/B2: 3.78911  Sterimol/B3: 4.27
  Sterimol/B4: 8.3597  Sterimol/L: 16.8276 
 
 Surface and Volume Properties
  Accessible surface: 631.353  Positive charged surface: 480.551  Negative charged surface: 150.802  Volume: 358.125
  Hydrophobic surface: 565.16  Hydrophilic surface: 66.193
 
 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.