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AURORAFEINCHEMIE-ZINC03878453

 MMsINC code: MMs00457517
Type: Neutral
Formula: C21H29NO2
SMILES:   O1CC2(CC=C(CC2C)CCC=C(C)C)COC1c1cccnc1
InChI:   InChI=1/C21H29NO2/c1-16(2)6-4-7-18-9-10-21(17(3)12-18)14-23-20(24-15-21)19-8-5-11-22-13-19/h5-6,8-9,11,13,17,20H,4,7,10,12,14-15H2,1-3H3/t17-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -3.99924  SlogP: 5.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572018  Sterimol/B1: 2.29392  Sterimol/B2: 3.16706  Sterimol/B3: 5.55925
  Sterimol/B4: 5.76616  Sterimol/L: 19.144 
 
 Surface and Volume Properties
  Accessible surface: 614.366  Positive charged surface: 448.706  Negative charged surface: 165.66  Volume: 347.75
  Hydrophobic surface: 549.907  Hydrophilic surface: 64.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.