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ANALYTICONDISCOVERY-ZINC08299924

 MMsINC code: MMs00041276
Type: Neutral
Formula: C21H25N5O4
SMILES:   O1C2C(OCC2NC(=O)NCC=C)C(Nc2nc(ccn2)-c2ccccc2OC)C1
InChI:   InChI=1/C21H25N5O4/c1-3-9-23-21(27)26-16-12-30-18-15(11-29-19(16)18)25-20-22-10-8-14(24-20)13-6-4-5-7-17(13)28-2/h3-8,10,15-16,18-19H,1,9,11-12H2,2H3,(H,22,24,25)(H2,23,26,27)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -4.22448  SlogP: 1.5841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205072  Sterimol/B1: 1.969  Sterimol/B2: 3.56958  Sterimol/B3: 3.62372
  Sterimol/B4: 8.99465  Sterimol/L: 22.7497 
 
 Surface and Volume Properties
  Accessible surface: 725.998  Positive charged surface: 533.927  Negative charged surface: 186.101  Volume: 390.25
  Hydrophobic surface: 533.39  Hydrophilic surface: 192.608
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.