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IBS-ZINC02129250

 MMsINC code: MMs01792250
Type: Neutral
Formula: C23H30N4O4
SMILES:   O=C1N(C(CC(C)C)C(=O)NCCOC)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C23H30N4O4/c1-14(2)13-18(20(28)24-10-12-31-4)27-21(29)23(3)19-16(9-11-26(23)22(27)30)15-7-5-6-8-17(15)25-19/h5-8,14,18,25H,9-13H2,1-4H3,(H,24,28)/t18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.52493  SlogP: 2.69217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121749  Sterimol/B1: 2.47774  Sterimol/B2: 4.45754  Sterimol/B3: 5.14501
  Sterimol/B4: 9.50925  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 709.697  Positive charged surface: 499.748  Negative charged surface: 204.255  Volume: 413.125
  Hydrophobic surface: 564.769  Hydrophilic surface: 144.928
 
 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.