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ENAMINE-ZINC03399989

 MMsINC code: MMs01419430
Type: Neutral
Formula: C29H32N2O2
SMILES:   O(CC)c1cc(ccc1OCC(C)C)C1NCC(c2c1[nH]c1c2cccc1)c1ccccc1
InChI:   InChI=1/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/t23-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.587 g/mol  logS: -6.32115  SlogP: 6.5214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203691  Sterimol/B1: 2.53033  Sterimol/B2: 4.62101  Sterimol/B3: 6.49061
  Sterimol/B4: 10.1841  Sterimol/L: 16.8104 
 
 Surface and Volume Properties
  Accessible surface: 761.149  Positive charged surface: 512.243  Negative charged surface: 245.311  Volume: 453.5
  Hydrophobic surface: 649.632  Hydrophilic surface: 111.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01419431
ENAMINE-ZINC03399989