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PUBCHEM-ZINC06279899

 MMsINC code: MMs03655145
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1CCCC1CNC(=O)CN1C(c2c(cccc2)C1=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-15-22(19-10-4-5-11-20(19)26-15)23-17-8-2-3-9-18(17)24(29)27(23)14-21(28)25-13-16-7-6-12-30-16/h2-5,8-11,16,23,26H,6-7,12-14H2,1H3,(H,25,28)/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.7862  SlogP: 3.41222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186898  Sterimol/B1: 1.99075  Sterimol/B2: 3.62431  Sterimol/B3: 7.22955
  Sterimol/B4: 8.24612  Sterimol/L: 17.3934 
 
 Surface and Volume Properties
  Accessible surface: 655.757  Positive charged surface: 449.556  Negative charged surface: 205.35  Volume: 389.375
  Hydrophobic surface: 556.785  Hydrophilic surface: 98.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.