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IBS-ZINC04812931

 MMsINC code: MMs01896525
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N\C(=C\c1ccc(N(C)C)cc1)\C(=O)NCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-28(2)21-11-9-19(10-12-21)17-22(27-23(30)20-7-4-3-5-8-20)24(31)26-13-6-15-29-16-14-25-18-29/h3-5,7-12,14,16-18H,6,13,15H2,1-2H3,(H,26,31)(H,27,30)/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.4646  SlogP: 3.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075254  Sterimol/B1: 2.5713  Sterimol/B2: 3.31323  Sterimol/B3: 4.57804
  Sterimol/B4: 11.9027  Sterimol/L: 18.3445 
 
 Surface and Volume Properties
  Accessible surface: 732.328  Positive charged surface: 523.017  Negative charged surface: 209.311  Volume: 417.875
  Hydrophobic surface: 637.583  Hydrophilic surface: 94.745
 
 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.