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ENAMINE-ZINC04890180

 MMsINC code: MMs01561972
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc2c3CCCCc3[nH]c2cc1)C
InChI:   InChI=1/C24H24N2O5/c1-14(23(27)25-12-15-6-9-21-22(10-15)30-13-29-21)31-24(28)16-7-8-20-18(11-16)17-4-2-3-5-19(17)26-20/h6-11,14,26H,2-5,12-13H2,1H3,(H,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.3681  SlogP: 3.90344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288082  Sterimol/B1: 1.96961  Sterimol/B2: 4.17495  Sterimol/B3: 5.10549
  Sterimol/B4: 6.17013  Sterimol/L: 23.6644 
 
 Surface and Volume Properties
  Accessible surface: 726.071  Positive charged surface: 488.447  Negative charged surface: 231.886  Volume: 396
  Hydrophobic surface: 543.041  Hydrophilic surface: 183.03
 
 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.