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IBS-ZINC04194001

 MMsINC code: MMs01882300
Type: Neutral
Formula: C23H24N2O4
SMILES:   O=C1c2c(ccc(C(=O)N3CC(CCC3)C)c2NCCO)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24N2O4/c1-14-5-4-11-25(13-14)23(29)18-9-8-17-19(20(18)24-10-12-26)22(28)16-7-3-2-6-15(16)21(17)27/h2-3,6-9,14,24,26H,4-5,10-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.47498  SlogP: 2.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615426  Sterimol/B1: 3.90976  Sterimol/B2: 4.14465  Sterimol/B3: 5.4662
  Sterimol/B4: 6.08568  Sterimol/L: 17.7749 
 
 Surface and Volume Properties
  Accessible surface: 619.765  Positive charged surface: 424.645  Negative charged surface: 195.12  Volume: 372.125
  Hydrophobic surface: 464.664  Hydrophilic surface: 155.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.