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PUBCHEM-ZINC05783086

 MMsINC code: MMs03384170
Type: Neutral
Formula: C22H27NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)C1CC2NC(C1)CCC2
InChI:   InChI=1/C22H27NO/c1-16-8-5-6-13-21(16)22(17-9-3-2-4-10-17)24-20-14-18-11-7-12-19(15-20)23-18/h2-6,8-10,13,18-20,22-23H,7,11-12,14-15H2,1H3/t18-,19+,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.81637  SlogP: 4.86962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249519  Sterimol/B1: 2.05021  Sterimol/B2: 3.7468  Sterimol/B3: 6.43042
  Sterimol/B4: 7.29654  Sterimol/L: 13.7548 
 
 Surface and Volume Properties
  Accessible surface: 578.672  Positive charged surface: 390.661  Negative charged surface: 188.011  Volume: 340
  Hydrophobic surface: 552.107  Hydrophilic surface: 26.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03384171
PUBCHEM-ZINC05783086