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PUBCHEM-ZINC03697663

 MMsINC code: MMs03047215
Type: Neutral
Formula: C27H27N3O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)Cc2ccccc2)cc1
InChI:   InChI=1/C27H27N3O/c1-3-9-21(10-4-1)19-26-25-13-7-8-18-28-27(25)30(29-26)23-14-16-24(17-15-23)31-20-22-11-5-2-6-12-22/h1-6,9-12,14-17,28H,7-8,13,18-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.00805  SlogP: 6.05664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054017  Sterimol/B1: 2.28265  Sterimol/B2: 3.05869  Sterimol/B3: 5.59539
  Sterimol/B4: 9.43407  Sterimol/L: 20.4027 
 
 Surface and Volume Properties
  Accessible surface: 728.721  Positive charged surface: 457.531  Negative charged surface: 271.19  Volume: 415.875
  Hydrophobic surface: 691.281  Hydrophilic surface: 37.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.