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PUBCHEM-ZINC01092961

 MMsINC code: MMs02768184
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C)c1cc(ccc1)C
InChI:   InChI=1/C27H21NO3/c1-15-8-7-9-17(14-15)28-25(30)23-22-18-10-3-5-12-20(18)27(16(2)29,24(23)26(28)31)21-13-6-4-11-19(21)22/h3-14,22-24H,1-2H3/t22-,23-,24+,27+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.86994  SlogP: 4.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185496  Sterimol/B1: 2.88589  Sterimol/B2: 3.9365  Sterimol/B3: 6.13572
  Sterimol/B4: 6.7259  Sterimol/L: 16.3831 
 
 Surface and Volume Properties
  Accessible surface: 600.158  Positive charged surface: 337.933  Negative charged surface: 262.225  Volume: 384.25
  Hydrophobic surface: 525.284  Hydrophilic surface: 74.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.