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CHEMDIV-ZINC05055757

 MMsINC code: MMs00984470
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCCc2ccc(cc2)C)c1C)-c1ccccc1C
InChI:   InChI=1/C27H33N3O2/c1-19-10-12-22(13-11-19)14-15-28-26(31)23-8-6-16-30(17-23)18-25-21(3)32-27(29-25)24-9-5-4-7-20(24)2/h4-5,7,9-13,23H,6,8,14-18H2,1-3H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -6.48147  SlogP: 5.10413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372242  Sterimol/B1: 3.3782  Sterimol/B2: 4.1036  Sterimol/B3: 5.08385
  Sterimol/B4: 5.56047  Sterimol/L: 25.063 
 
 Surface and Volume Properties
  Accessible surface: 798.586  Positive charged surface: 534.164  Negative charged surface: 264.421  Volume: 446.75
  Hydrophobic surface: 738.61  Hydrophilic surface: 59.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00984471
CHEMDIV-ZINC05055757