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CHEMSTAR-ZINC01514315

 MMsINC code: MMs01078816
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.765 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: 0.210045  Sterimol/B1: 2.53346  Sterimol/B2: 4.6367  Sterimol/B3: 6.26373
  Sterimol/B4: 7.20465  Sterimol/L: 15.3857 
 
 Surface and Volume Properties
  Accessible surface: 645.142  Positive charged surface: 382.979  Negative charged surface: 262.163  Volume: 398.75
  Hydrophobic surface: 575.774  Hydrophilic surface: 69.368
 
 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.