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IFLAB-ZINC05256486

 MMsINC code: MMs02086101
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N1CCn2c(ccc2)C1c1ccncc1
InChI:   InChI=1/C21H22N4O3/c1-27-16-5-6-17(19(14-16)28-2)23-21(26)25-13-12-24-11-3-4-18(24)20(25)15-7-9-22-10-8-15/h3-11,14,20H,12-13H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.693 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: 0.0677628  Sterimol/B1: 3.80057  Sterimol/B2: 3.90561  Sterimol/B3: 4.31312
  Sterimol/B4: 8.3435  Sterimol/L: 16.8465 
 
 Surface and Volume Properties
  Accessible surface: 632.84  Positive charged surface: 491.29  Negative charged surface: 141.55  Volume: 358
  Hydrophobic surface: 566.77  Hydrophilic surface: 66.07
 
 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.