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ANALYTICONDISCOVERY-ZINC05399721

 MMsINC code: MMs00036367
Type: Neutral
Formula: C23H25N5O3
SMILES:   O1C2C(OCC2NCc2ncccc2)C(Nc2nc(ccn2)-c2ccccc2OC)C1
InChI:   InChI=1/C23H25N5O3/c1-29-20-8-3-2-7-16(20)17-9-11-25-23(27-17)28-19-14-31-21-18(13-30-22(19)21)26-12-15-6-4-5-10-24-15/h2-11,18-19,21-22,26H,12-14H2,1H3,(H,25,27,28)/t18-,19-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.14408  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314716  Sterimol/B1: 1.969  Sterimol/B2: 3.54874  Sterimol/B3: 4.17223
  Sterimol/B4: 8.99963  Sterimol/L: 21.6646 
 
 Surface and Volume Properties
  Accessible surface: 732.794  Positive charged surface: 548.108  Negative charged surface: 178.707  Volume: 401.25
  Hydrophobic surface: 637.529  Hydrophilic surface: 95.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.