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PUBCHEM-ZINC02017278

 MMsINC code: MMs02853100
Type: Neutral
Formula: C21H29NO
SMILES:   O(C(c1c(cccc1C)C)c1c(cccc1C)C)CCN(C)C
InChI:   InChI=1/C21H29NO/c1-15-9-7-10-16(2)19(15)21(23-14-13-22(5)6)20-17(3)11-8-12-18(20)4/h7-12,21H,13-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.06255  SlogP: 4.68338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241433  Sterimol/B1: 4.06257  Sterimol/B2: 4.71605  Sterimol/B3: 4.77511
  Sterimol/B4: 6.43918  Sterimol/L: 12.7555 
 
 Surface and Volume Properties
  Accessible surface: 545.06  Positive charged surface: 392.958  Negative charged surface: 152.102  Volume: 339.625
  Hydrophobic surface: 545.06  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02853101
PUBCHEM-ZINC02017278