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IFLAB-ZINC04304198

 MMsINC code: MMs02037524
Type: Neutral
Formula: C20H21N5O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H21N5O2/c1-15-4-6-16(7-5-15)21-18-8-9-19(23-22-18)24-10-12-25(13-11-24)20(26)17-3-2-14-27-17/h2-9,14H,10-13H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.49862  SlogP: 3.08402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474922  Sterimol/B1: 2.47111  Sterimol/B2: 3.11512  Sterimol/B3: 4.70002
  Sterimol/B4: 7.147  Sterimol/L: 20.182 
 
 Surface and Volume Properties
  Accessible surface: 638.207  Positive charged surface: 399.206  Negative charged surface: 239  Volume: 348.625
  Hydrophobic surface: 542.723  Hydrophilic surface: 95.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.