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PUBCHEM-ZINC04649740

 MMsINC code: MMs03146056
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(n1ccnc1)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChI:   InChI=1/C27H27N3O/c1-21(2)25(26(31)30-19-18-28-20-30)29-27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,25,29H,1-2H3/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.07181  SlogP: 5.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40663  Sterimol/B1: 2.75666  Sterimol/B2: 3.45238  Sterimol/B3: 7.15211
  Sterimol/B4: 8.70439  Sterimol/L: 15.206 
 
 Surface and Volume Properties
  Accessible surface: 633.858  Positive charged surface: 377.494  Negative charged surface: 256.364  Volume: 416
  Hydrophobic surface: 546.769  Hydrophilic surface: 87.089
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.