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IBS-ZINC02199091

 MMsINC code: MMs01799863
Type: Neutral
Formula: C24H31N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C24H31N3O4/c28-22(25-13-16-5-11-19(12-6-16)24(30)31)18-9-7-17(8-10-18)14-27-15-26-21-4-2-1-3-20(21)23(27)29/h1-4,15-19H,5-14H2,(H,25,28)(H,30,31)/t16-,17-,18+,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -3.72761  SlogP: 3.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625623  Sterimol/B1: 3.2451  Sterimol/B2: 3.73099  Sterimol/B3: 4.26278
  Sterimol/B4: 8.26617  Sterimol/L: 18.9647 
 
 Surface and Volume Properties
  Accessible surface: 696.905  Positive charged surface: 482.59  Negative charged surface: 214.315  Volume: 408.25
  Hydrophobic surface: 531.822  Hydrophilic surface: 165.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01799864
IBS-ZINC02199091