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CHEMDIV-ZINC03046094

 MMsINC code: MMs00907744
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCCN(CCC)CCC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H35N3O/c1-5-15-30(16-6-2)17-9-14-28-27(31)24-19-26(22-13-12-20(3)21(4)18-22)29-25-11-8-7-10-23(24)25/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -6.62019  SlogP: 5.76054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391091  Sterimol/B1: 2.45082  Sterimol/B2: 6.01005  Sterimol/B3: 7.01891
  Sterimol/B4: 7.94208  Sterimol/L: 19.4539 
 
 Surface and Volume Properties
  Accessible surface: 807.044  Positive charged surface: 533.749  Negative charged surface: 262.443  Volume: 449.875
  Hydrophobic surface: 708.138  Hydrophilic surface: 98.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00907745
CHEMDIV-ZINC03046094