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CHEMDIV-ZINC02952370

 MMsINC code: MMs00897428
Type: Neutral
Formula: C21H24N6O3
SMILES:   O=C1N(CCCCC(=O)N2CCN(CC2)c2ncccn2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H24N6O3/c28-18(25-12-14-26(15-13-25)20-22-9-5-10-23-20)8-3-4-11-27-19(29)16-6-1-2-7-17(16)24-21(27)30/h1-2,5-7,9-10H,3-4,8,11-15H2,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -3.55914  SlogP: 1.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400593  Sterimol/B1: 2.37052  Sterimol/B2: 3.00508  Sterimol/B3: 4.43603
  Sterimol/B4: 7.10506  Sterimol/L: 21.4429 
 
 Surface and Volume Properties
  Accessible surface: 693.302  Positive charged surface: 509.632  Negative charged surface: 183.669  Volume: 382
  Hydrophobic surface: 539.853  Hydrophilic surface: 153.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.