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CHEMDIV-ZINC05055976

 MMsINC code: MMs00984512
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NC(C)c2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O2/c1-4-21-12-14-23(15-13-21)27-29-25(20(3)32-27)18-30-16-8-11-24(17-30)26(31)28-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19,24H,4,8,11,16-18H2,1-3H3,(H,28,31)/t19-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -6.78851  SlogP: 5.66369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543866  Sterimol/B1: 2.12099  Sterimol/B2: 3.27323  Sterimol/B3: 5.31032
  Sterimol/B4: 9.34835  Sterimol/L: 23.0149 
 
 Surface and Volume Properties
  Accessible surface: 790.659  Positive charged surface: 516.349  Negative charged surface: 274.31  Volume: 445.625
  Hydrophobic surface: 684.568  Hydrophilic surface: 106.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00984513
CHEMDIV-ZINC05055976