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IBS-ZINC03999250

 MMsINC code: MMs01873660
Type: Neutral
Formula: C20H29NO2
SMILES:   O1CC2(CO)C(C(C1c1ccc(N(C)C)cc1)C(=CC2C)C)C
InChI:   InChI=1/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14-,15-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.18135  SlogP: 3.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164963  Sterimol/B1: 3.1082  Sterimol/B2: 3.64017  Sterimol/B3: 5.28554
  Sterimol/B4: 6.95928  Sterimol/L: 14.4265 
 
 Surface and Volume Properties
  Accessible surface: 551.323  Positive charged surface: 425.499  Negative charged surface: 125.824  Volume: 328.125
  Hydrophobic surface: 461.686  Hydrophilic surface: 89.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.