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PUBCHEM-ZINC06474452

 MMsINC code: MMs03754411
Type: Neutral
Formula: C28H32N4O3
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1[nH]c(cc1)-c1ccccc
1
InChI:   InChI=1/C28H32N4O3/c33-27(30-22-9-4-5-10-22)26(21-14-16-29-17-15-21)32(19-23-11-6-18-35-23)28(34)25-13-12-24(31-25)20-7-2-1-3-8-20/h1-3,7-8,12-17,22-23,26,31H,4-6,9-11,18-19H2,(H,30,33)/t23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.589 g/mol  logS: -4.74961  SlogP: 4.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120928  Sterimol/B1: 2.62867  Sterimol/B2: 4.26075  Sterimol/B3: 6.39227
  Sterimol/B4: 6.71277  Sterimol/L: 19.3157 
 
 Surface and Volume Properties
  Accessible surface: 721.98  Positive charged surface: 482.341  Negative charged surface: 239.639  Volume: 460.875
  Hydrophobic surface: 643.294  Hydrophilic surface: 78.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.