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PUBCHEM-ZINC03697671

 MMsINC code: MMs03047221
Type: Neutral
Formula: C26H31N3O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCCCC2)cc1
InChI:   InChI=1/C26H31N3O/c1-3-9-20(10-4-1)19-30-23-16-14-22(15-17-23)29-26-24(13-7-8-18-27-26)25(28-29)21-11-5-2-6-12-21/h1,3-4,9-10,14-17,21,27H,2,5-8,11-13,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.21275  SlogP: 6.51357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448565  Sterimol/B1: 3.4872  Sterimol/B2: 3.85865  Sterimol/B3: 4.37956
  Sterimol/B4: 7.8606  Sterimol/L: 20.507 
 
 Surface and Volume Properties
  Accessible surface: 728.36  Positive charged surface: 499.729  Negative charged surface: 228.631  Volume: 415
  Hydrophobic surface: 692.231  Hydrophilic surface: 36.129
 
 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.