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MAYBRIDGE-ZINC04334887

 MMsINC code: MMs02167945
Type: Neutral
Formula: C21H25N5O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)c2nccnc2C(=O)Nc2ccc(cc2)C)CC1
InChI:   InChI=1/C21H25N5O4/c1-3-30-21(29)26-12-8-16(9-13-26)25-20(28)18-17(22-10-11-23-18)19(27)24-15-6-4-14(2)5-7-15/h4-7,10-11,16H,3,8-9,12-13H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -2.78747  SlogP: 2.38802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316803  Sterimol/B1: 2.78059  Sterimol/B2: 4.09891  Sterimol/B3: 5.60399
  Sterimol/B4: 8.38346  Sterimol/L: 20.3313 
 
 Surface and Volume Properties
  Accessible surface: 725.727  Positive charged surface: 528.255  Negative charged surface: 197.472  Volume: 389.25
  Hydrophobic surface: 567.7  Hydrophilic surface: 158.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.