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PUBCHEM-ZINC05789690

 MMsINC code: MMs03386043
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-17(2)16-31-20-12-10-19(11-13-20)23(28)21-22(18-8-6-5-7-9-18)27(15-14-26(3)4)25(30)24(21)29/h5-13,17,21-22H,14-16H2,1-4H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.43996  SlogP: 3.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108175  Sterimol/B1: 4.60938  Sterimol/B2: 4.77262  Sterimol/B3: 5.44912
  Sterimol/B4: 6.14822  Sterimol/L: 19.2812 
 
 Surface and Volume Properties
  Accessible surface: 715.192  Positive charged surface: 500.068  Negative charged surface: 215.124  Volume: 422.875
  Hydrophobic surface: 570.147  Hydrophilic surface: 145.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03386044
PUBCHEM-ZINC05789690