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CHEMDIV-ZINC06782045

 MMsINC code: MMs01022189
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CCCNC(=O)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1)C
InChI:   InChI=1/C25H28N2O2/c1-29-17-7-16-26-25(28)20-12-14-22(15-13-20)27-23-11-6-5-10-21(23)18-24(27)19-8-3-2-4-9-19/h2-4,8-9,12-15,18H,5-7,10-11,16-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.5205  SlogP: 4.78934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404951  Sterimol/B1: 2.32245  Sterimol/B2: 5.14345  Sterimol/B3: 5.44993
  Sterimol/B4: 8.2614  Sterimol/L: 19.5281 
 
 Surface and Volume Properties
  Accessible surface: 710.784  Positive charged surface: 511.775  Negative charged surface: 199.009  Volume: 401.875
  Hydrophobic surface: 649.368  Hydrophilic surface: 61.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.