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IBS-ZINC02127290

 MMsINC code: MMs01791786
Type: Neutral
Formula: C24H24N4O4
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCc2ccccc2)C1=O)CCC(=O)N
InChI:   InChI=1/C24H24N4O4/c25-18(29)11-10-17-19-20(24(27-17)15-8-4-5-9-16(15)26-23(24)32)22(31)28(21(19)30)13-12-14-6-2-1-3-7-14/h1-9,17,19-20,27H,10-13H2,(H2,25,29)(H,26,32)/t17-,19+,20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -3.93246  SlogP: 1.22667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127458  Sterimol/B1: 3.34471  Sterimol/B2: 5.07353  Sterimol/B3: 6.68426
  Sterimol/B4: 7.53518  Sterimol/L: 15.5117 
 
 Surface and Volume Properties
  Accessible surface: 681.481  Positive charged surface: 417.875  Negative charged surface: 263.606  Volume: 394.125
  Hydrophobic surface: 459.806  Hydrophilic surface: 221.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.