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PUBCHEM-ZINC06816894

 MMsINC code: MMs03867316
Type: Neutral
Formula: C25H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1c2c(ccc1)cccc2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C25H22N2O2/c28-25(29)23-9-4-14-27(23)24(19-10-11-20-16-26-13-12-18(20)15-19)22-8-3-6-17-5-1-2-7-21(17)22/h1-3,5-8,10-13,15-16,23-24H,4,9,14H2,(H,28,29)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.07007  SlogP: 5.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292768  Sterimol/B1: 2.46463  Sterimol/B2: 2.86475  Sterimol/B3: 5.9254
  Sterimol/B4: 10.7021  Sterimol/L: 12.9423 
 
 Surface and Volume Properties
  Accessible surface: 592.603  Positive charged surface: 386.011  Negative charged surface: 192.446  Volume: 369.25
  Hydrophobic surface: 523.365  Hydrophilic surface: 69.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.