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IBS-ZINC02355853

 MMsINC code: MMs01841801
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C(=O)c1c2nc3c(nc2n(-c2cc(ccc2C)C)c1N)cccc3)CCCCCC
InChI:   InChI=1/C25H28N4O2/c1-4-5-6-9-14-31-25(30)21-22-24(28-19-11-8-7-10-18(19)27-22)29(23(21)26)20-15-16(2)12-13-17(20)3/h7-8,10-13,15H,4-6,9,14,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -7.49317  SlogP: 5.50984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866815  Sterimol/B1: 3.76547  Sterimol/B2: 5.18659  Sterimol/B3: 5.92001
  Sterimol/B4: 8.96232  Sterimol/L: 19.6438 
 
 Surface and Volume Properties
  Accessible surface: 764.94  Positive charged surface: 502.487  Negative charged surface: 262.453  Volume: 418
  Hydrophobic surface: 626.398  Hydrophilic surface: 138.542
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.