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PUBCHEM-ZINC00735564

 MMsINC code: MMs02734422
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C21H26N4O2/c1-15-7-10-25(11-8-15)20-6-5-18(24-16(2)26)12-19(20)21(27)23-14-17-4-3-9-22-13-17/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.447  SlogP: 3.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758667  Sterimol/B1: 3.14731  Sterimol/B2: 3.7  Sterimol/B3: 3.71921
  Sterimol/B4: 10.5382  Sterimol/L: 16.9136 
 
 Surface and Volume Properties
  Accessible surface: 666.54  Positive charged surface: 488.038  Negative charged surface: 178.502  Volume: 366.75
  Hydrophobic surface: 536.152  Hydrophilic surface: 130.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.