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IBS-ZINC03999251

 MMsINC code: MMs01873661
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)=142.882 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: 0.114528  Sterimol/B1: 2.27469  Sterimol/B2: 3.88508  Sterimol/B3: 4.42221
  Sterimol/B4: 6.44228  Sterimol/L: 15.6985 
 
 Surface and Volume Properties
  Accessible surface: 546.774  Positive charged surface: 438.071  Negative charged surface: 108.703  Volume: 328.25
  Hydrophobic surface: 461.941  Hydrophilic surface: 84.833
 
 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.