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PUBCHEM-ZINC05564053

 MMsINC code: MMs03308017
Type: Neutral
Formula: C23H31NO
SMILES:   OC1(CCC)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24(4)22(18(23)3)20-14-10-7-11-15-20/h6-15,17-18,21-22,25H,5,16H2,1-4H3/t17-,18+,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -4.82181  SlogP: 5.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267453  Sterimol/B1: 2.33088  Sterimol/B2: 3.77379  Sterimol/B3: 4.70061
  Sterimol/B4: 10.6832  Sterimol/L: 13.0923 
 
 Surface and Volume Properties
  Accessible surface: 567.044  Positive charged surface: 378.26  Negative charged surface: 188.784  Volume: 357.25
  Hydrophobic surface: 497.121  Hydrophilic surface: 69.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03308018
PUBCHEM-ZINC05564053