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PUBCHEM-ZINC03697690

 MMsINC code: MMs03047225
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C27H27N3O2/c1-31-24-11-7-10-21(18-24)26-25-12-5-6-17-28-27(25)30(29-26)22-13-15-23(16-14-22)32-19-20-8-3-2-4-9-20/h2-4,7-11,13-16,18,28H,5-6,12,17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.49776  SlogP: 6.14147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297403  Sterimol/B1: 2.48943  Sterimol/B2: 2.73945  Sterimol/B3: 3.8517
  Sterimol/B4: 11.0538  Sterimol/L: 21.5507 
 
 Surface and Volume Properties
  Accessible surface: 749.863  Positive charged surface: 492.931  Negative charged surface: 256.932  Volume: 424.5
  Hydrophobic surface: 696.741  Hydrophilic surface: 53.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.