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IBS-ZINC06658924

 MMsINC code: MMs01959719
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C1N(CCCCCC(=O)Nc2[nH]c3c(n2)cccc3)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N5O3/c27-18(25-20-22-16-10-5-6-11-17(16)23-20)12-2-1-7-13-26-19(28)14-8-3-4-9-15(14)24-21(26)29/h3-6,8-11H,1-2,7,12-13H2,(H,24,29)(H2,22,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -5.33701  SlogP: 3.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311767  Sterimol/B1: 2.79827  Sterimol/B2: 2.80497  Sterimol/B3: 5.40872
  Sterimol/B4: 6.01445  Sterimol/L: 22.7977 
 
 Surface and Volume Properties
  Accessible surface: 681.895  Positive charged surface: 428.806  Negative charged surface: 253.09  Volume: 361.75
  Hydrophobic surface: 490.549  Hydrophilic surface: 191.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.