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IFLAB-ZINC05252730

 MMsINC code: MMs02084168
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C(N1CCCc2c1cc(NC(=O)C(=O)NCc1ccncc1)cc2)C1CC1
InChI:   InChI=1/C21H22N4O3/c26-19(23-13-14-7-9-22-10-8-14)20(27)24-17-6-5-15-2-1-11-25(18(15)12-17)21(28)16-3-4-16/h5-10,12,16H,1-4,11,13H2,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.0599  SlogP: 2.29207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303666  Sterimol/B1: 2.98333  Sterimol/B2: 3.57748  Sterimol/B3: 4.52717
  Sterimol/B4: 7.03787  Sterimol/L: 19.8736 
 
 Surface and Volume Properties
  Accessible surface: 666.769  Positive charged surface: 461.071  Negative charged surface: 205.698  Volume: 359.5
  Hydrophobic surface: 491.142  Hydrophilic surface: 175.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.