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PUBCHEM-ZINC05422756

MMsINC code: MMs03264869

Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C(=O)C1n2c3C4N(CCCC4(C1)CC)CCc3c1c2cccc1)C
InChI:   InChI=1/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.88151  SlogP: 4.03947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16883  Sterimol/B1: 3.85577  Sterimol/B2: 3.88083  Sterimol/B3: 4.17785
  Sterimol/B4: 8.2098  Sterimol/L: 12.6092 
 
 Surface and Volume Properties
  Accessible surface: 550.832  Positive charged surface: 403.454  Negative charged surface: 142.447  Volume: 335.875
  Hydrophobic surface: 498.863  Hydrophilic surface: 51.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03264870
PUBCHEM-ZINC05422756