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ANALYTICONDISCOVERY-ZINC08297309

 MMsINC code: MMs00039779
Type: Neutral
Formula: C25H27N5O4
SMILES:   O1C2C(OCC2NC(=O)NCc2ccccc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C25H27N5O4/c1-32-18-9-7-17(8-10-18)19-11-12-26-24(28-19)29-20-14-33-23-21(15-34-22(20)23)30-25(31)27-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.522 g/mol  logS: -5.49615  SlogP: 2.8647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210732  Sterimol/B1: 2.68408  Sterimol/B2: 3.6962  Sterimol/B3: 3.93669
  Sterimol/B4: 8.10635  Sterimol/L: 25.2565 
 
 Surface and Volume Properties
  Accessible surface: 806.856  Positive charged surface: 566.705  Negative charged surface: 234.615  Volume: 439.25
  Hydrophobic surface: 657.445  Hydrophilic surface: 149.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.