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PUBCHEM-ZINC04188449

 MMsINC code: MMs03097557
Type: Neutral
Formula: C27H35N5O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)CCCC)c1ccccc1)CC(=O)NCCc1ncccc1
InChI:   InChI=1/C27H35N5O3/c1-2-3-12-25(34)30-18-14-27(15-19-30)26(35)31(21-32(27)23-10-5-4-6-11-23)20-24(33)29-17-13-22-9-7-8-16-28-22/h4-11,16H,2-3,12-15,17-21H2,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.609 g/mol  logS: -3.98846  SlogP: 2.59797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112523  Sterimol/B1: 2.1582  Sterimol/B2: 4.76776  Sterimol/B3: 5.46993
  Sterimol/B4: 10.4425  Sterimol/L: 21.1204 
 
 Surface and Volume Properties
  Accessible surface: 814.958  Positive charged surface: 584.315  Negative charged surface: 230.642  Volume: 471.875
  Hydrophobic surface: 686.072  Hydrophilic surface: 128.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.