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IBS-ZINC04819762

 MMsINC code: MMs01898669
Type: Neutral
Formula: C23H25N3O4
SMILES:   O=C1c2c(ccc(C(=O)N3CC(NCC3C)C)c2NCCO)C(=O)c2c1cccc2
InChI:   InChI=1/C23H25N3O4/c1-13-12-26(14(2)11-25-13)23(30)18-8-7-17-19(20(18)24-9-10-27)22(29)16-6-4-3-5-15(16)21(17)28/h3-8,13-14,24-25,27H,9-12H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.08926  SlogP: 1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792644  Sterimol/B1: 2.33487  Sterimol/B2: 4.82882  Sterimol/B3: 5.83102
  Sterimol/B4: 6.86873  Sterimol/L: 16.9469 
 
 Surface and Volume Properties
  Accessible surface: 640.449  Positive charged surface: 443.394  Negative charged surface: 197.055  Volume: 385.625
  Hydrophobic surface: 453.915  Hydrophilic surface: 186.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01898670
IBS-ZINC04819762