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ASINEX-ZINC05002470

 MMsINC code: MMs00431830
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(CC(N(C)C(C1C(C)C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20(2)25-26(22-15-9-5-10-16-22)28(3)24(21-13-7-4-8-14-21)19-27(25,29)23-17-11-6-12-18-23/h4-18,20,24-26,29H,19H2,1-3H3/t24-,25+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -6.37418  SlogP: 6.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225098  Sterimol/B1: 2.66187  Sterimol/B2: 5.57619  Sterimol/B3: 5.62765
  Sterimol/B4: 8.13074  Sterimol/L: 14.4975 
 
 Surface and Volume Properties
  Accessible surface: 621.325  Positive charged surface: 393.114  Negative charged surface: 228.211  Volume: 399.625
  Hydrophobic surface: 567.72  Hydrophilic surface: 53.605
 
 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


MMs00431831
ASINEX-ZINC05002470