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PUBCHEM-ZINC01842092

 MMsINC code: MMs02822076
Type: Neutral
Formula: C24H28N2O
SMILES:   O1CCN(CC1)C1=CCCCC1C1c2c(N(c3c1cccc3)C)cccc2
InChI:   InChI=1/C24H28N2O/c1-25-21-11-5-2-8-18(21)24(19-9-3-6-12-22(19)25)20-10-4-7-13-23(20)26-14-16-27-17-15-26/h2-3,5-6,8-9,11-13,20,24H,4,7,10,14-17H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -4.43311  SlogP: 4.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419071  Sterimol/B1: 3.8714  Sterimol/B2: 4.41395  Sterimol/B3: 5.62559
  Sterimol/B4: 7.32784  Sterimol/L: 12.392 
 
 Surface and Volume Properties
  Accessible surface: 558.262  Positive charged surface: 405.906  Negative charged surface: 152.357  Volume: 367.25
  Hydrophobic surface: 524.091  Hydrophilic surface: 34.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.