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PUBCHEM-ZINC03697738

 MMsINC code: MMs03047232
Type: Neutral
Formula: C26H32N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)cc1
InChI:   InChI=1/C26H32N4O/c1-29-17-7-10-21(18-29)25-24-11-5-6-16-27-26(24)30(28-25)22-12-14-23(15-13-22)31-19-20-8-3-2-4-9-20/h2-4,8-9,12-15,21,27H,5-7,10-11,16-19H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -4.56498  SlogP: 5.27507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545478  Sterimol/B1: 2.28213  Sterimol/B2: 2.41984  Sterimol/B3: 5.99439
  Sterimol/B4: 9.97675  Sterimol/L: 20.5836 
 
 Surface and Volume Properties
  Accessible surface: 749.617  Positive charged surface: 544.965  Negative charged surface: 204.652  Volume: 427.875
  Hydrophobic surface: 713.403  Hydrophilic surface: 36.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03047233
PUBCHEM-ZINC03697738