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PUBCHEM-ZINC04192997

 MMsINC code: MMs03098082
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)CCN2C(=O)C3C(C4CCC3C=C4)C2=O)ccc1
InChI:   InChI=1/C24H29N3O4/c1-31-19-4-2-3-18(15-19)25-11-13-26(14-12-25)20(28)9-10-27-23(29)21-16-5-6-17(8-7-16)22(21)24(27)30/h2-6,15-17,21-22H,7-14H2,1H3/t16-,17+,21-,22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -2.9226  SlogP: 1.9311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496114  Sterimol/B1: 2.45666  Sterimol/B2: 3.52053  Sterimol/B3: 4.47633
  Sterimol/B4: 8.73031  Sterimol/L: 19.1654 
 
 Surface and Volume Properties
  Accessible surface: 686.272  Positive charged surface: 509.472  Negative charged surface: 176.8  Volume: 402
  Hydrophobic surface: 555.564  Hydrophilic surface: 130.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.