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CHEMDIV-ZINC03648914

 MMsINC code: MMs00913879
Type: Neutral
Formula: C24H30N2O
SMILES:   OC(CNc1cccc(C)c1C)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C24H30N2O/c1-16-11-12-24-21(13-16)20-8-4-5-10-23(20)26(24)15-19(27)14-25-22-9-6-7-17(2)18(22)3/h6-7,9,11-13,19,25,27H,4-5,8,10,14-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.15417  SlogP: 5.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831809  Sterimol/B1: 2.45645  Sterimol/B2: 3.51426  Sterimol/B3: 5.1729
  Sterimol/B4: 9.68323  Sterimol/L: 18.095 
 
 Surface and Volume Properties
  Accessible surface: 674.235  Positive charged surface: 453.951  Negative charged surface: 214.655  Volume: 386.125
  Hydrophobic surface: 634.626  Hydrophilic surface: 39.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.