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PUBCHEM-ZINC06067728

 MMsINC code: MMs03520675
Type: Neutral
Formula: C21H31NO2
SMILES:   Oc1cc2CCC3C4CCC(NCCCO)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H31NO2/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-2-12-23/h4,6,13,17-20,22-24H,2-3,5,7-12H2,1H3/t17-,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -4.1871  SlogP: 3.58887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547023  Sterimol/B1: 2.03609  Sterimol/B2: 4.38932  Sterimol/B3: 4.82548
  Sterimol/B4: 5.06859  Sterimol/L: 19.2849 
 
 Surface and Volume Properties
  Accessible surface: 586.839  Positive charged surface: 444.168  Negative charged surface: 142.67  Volume: 342.375
  Hydrophobic surface: 464.692  Hydrophilic surface: 122.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03520676
PUBCHEM-ZINC06067728