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CHEMBRIDGE-ZINC01231802

 MMsINC code: MMs00692550
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C
InChI:   InChI=1/C27H21NO3/c1-16(29)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(31)28(25(23)30)15-17-9-3-2-4-10-17/h2-14,22-24H,15H2,1H3/t22-,23-,24-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.34006  SlogP: 4.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261245  Sterimol/B1: 2.64612  Sterimol/B2: 3.32689  Sterimol/B3: 7.00888
  Sterimol/B4: 7.50164  Sterimol/L: 15.4156 
 
 Surface and Volume Properties
  Accessible surface: 625.561  Positive charged surface: 345.699  Negative charged surface: 279.863  Volume: 386
  Hydrophobic surface: 539.507  Hydrophilic surface: 86.054
 
 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.