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ANALYTICONDISCOVERY-ZINC08297255

 MMsINC code: MMs00039765
Type: Neutral
Formula: C23H29N5O4
SMILES:   O1C2C(OCC2NC(=O)Nc2ccc(cc2)C(=O)C)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C23H29N5O4/c1-13(29)14-5-7-15(8-6-14)25-22(30)27-17-12-32-19-16(11-31-20(17)19)26-21-24-10-9-18(28-21)23(2,3)4/h5-10,16-17,19-20H,11-12H2,1-4H3,(H,24,26,28)(H2,25,27,30)/t16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.516 g/mol  logS: -4.33752  SlogP: 2.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204898  Sterimol/B1: 3.58061  Sterimol/B2: 3.69956  Sterimol/B3: 3.72956
  Sterimol/B4: 5.44818  Sterimol/L: 25.0443 
 
 Surface and Volume Properties
  Accessible surface: 770.167  Positive charged surface: 548.283  Negative charged surface: 221.884  Volume: 420.875
  Hydrophobic surface: 551.438  Hydrophilic surface: 218.729
 
 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.