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IBS-ZINC02313490

 MMsINC code: MMs01830030
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3)CC
InChI:   InChI=1/C24H27N5O2/c1-4-31-11-7-10-26-24(30)20-21-23(28-19-9-6-5-8-18(19)27-21)29(22(20)25)17-13-15(2)12-16(3)14-17/h5-6,8-9,12-14H,4,7,10-11,25H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -6.168  SlogP: 3.92914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631389  Sterimol/B1: 3.0304  Sterimol/B2: 5.40671  Sterimol/B3: 5.81976
  Sterimol/B4: 9.42822  Sterimol/L: 20.8911 
 
 Surface and Volume Properties
  Accessible surface: 774.873  Positive charged surface: 522.087  Negative charged surface: 252.787  Volume: 413.5
  Hydrophobic surface: 620.656  Hydrophilic surface: 154.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.