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CHEMSTAR-ZINC01514318

 MMsINC code: MMs01078817
Type: Neutral
Formula: C27H22N2O3
SMILES:   O=C1N(CN(C(=O)C)c2ccccc2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C27H22N2O3/c1-16(30)28(17-9-3-2-4-10-17)15-29-26(31)24-22-18-11-5-6-12-19(18)23(25(24)27(29)32)21-14-8-7-13-20(21)22/h2-14,22-25H,15H2,1H3/t22-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -4.96219  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229498  Sterimol/B1: 3.30056  Sterimol/B2: 4.37133  Sterimol/B3: 5.89283
  Sterimol/B4: 6.43575  Sterimol/L: 15.9801 
 
 Surface and Volume Properties
  Accessible surface: 646.216  Positive charged surface: 371.724  Negative charged surface: 274.492  Volume: 400.875
  Hydrophobic surface: 556.889  Hydrophilic surface: 89.327
 
 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.