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CHEMDIV-ZINC03670382

 MMsINC code: MMs00916557
Type: Neutral
Formula: C23H30N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCN(CCCC)C
InChI:   InChI=1/C23H30N4O3/c1-3-4-16-26(2)17-10-15-24-21(28)23(30)19-13-8-9-14-20(19)25-22(29)27(23)18-11-6-5-7-12-18/h5-9,11-14,30H,3-4,10,15-17H2,1-2H3,(H,24,28)(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.43831  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762874  Sterimol/B1: 3.61085  Sterimol/B2: 5.04917  Sterimol/B3: 6.86522
  Sterimol/B4: 7.42496  Sterimol/L: 18.1545 
 
 Surface and Volume Properties
  Accessible surface: 716.391  Positive charged surface: 486.817  Negative charged surface: 229.574  Volume: 411.625
  Hydrophobic surface: 584.897  Hydrophilic surface: 131.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00916558
CHEMDIV-ZINC03670382