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NCID-ZINC01668859

 MMsINC code: MMs02304940
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(CN1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.51187  SlogP: 4.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175305  Sterimol/B1: 2.50278  Sterimol/B2: 3.36836  Sterimol/B3: 5.08496
  Sterimol/B4: 8.08294  Sterimol/L: 14.4871 
 
 Surface and Volume Properties
  Accessible surface: 542.356  Positive charged surface: 379.968  Negative charged surface: 162.388  Volume: 316.75
  Hydrophobic surface: 516.075  Hydrophilic surface: 26.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02304941
NCID-ZINC01668859