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ANALYTICONDISCOVERY-ZINC08297844

 MMsINC code: MMs00040003
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1
InChI:   InChI=1/C23H24N4O4/c28-21-20-19(25-23(30)26-10-12-31-13-11-26)8-9-27(20)22(29)17-14-16(6-7-18(17)24-21)15-4-2-1-3-5-15/h1-7,14,19-20H,8-13H2,(H,24,28)(H,25,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.75222  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922198  Sterimol/B1: 3.19965  Sterimol/B2: 3.61201  Sterimol/B3: 6.10922
  Sterimol/B4: 7.12806  Sterimol/L: 19.9557 
 
 Surface and Volume Properties
  Accessible surface: 684.866  Positive charged surface: 444.283  Negative charged surface: 229.512  Volume: 387.875
  Hydrophobic surface: 549.627  Hydrophilic surface: 135.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.