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PUBCHEM-ZINC06044920

 MMsINC code: MMs03511377
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-8-2-4-10-18(16)22(25-15-7-6-12-21(25)23(26)27)20-14-13-17-9-3-5-11-19(17)24-20/h2-5,8-11,13-14,21-22H,6-7,12,15H2,1H3,(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.9896  SlogP: 4.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26184  Sterimol/B1: 2.5753  Sterimol/B2: 5.51144  Sterimol/B3: 5.96749
  Sterimol/B4: 6.64471  Sterimol/L: 13.8649 
 
 Surface and Volume Properties
  Accessible surface: 591.147  Positive charged surface: 362.863  Negative charged surface: 224.48  Volume: 353.25
  Hydrophobic surface: 527.798  Hydrophilic surface: 63.349
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.