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CHEMDIV-ZINC03046047

 MMsINC code: MMs00907733
Type: Neutral
Formula: C27H33N3O
SMILES:   O=C(NCCCN1CCCCC1C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -6.64359  SlogP: 5.51294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244454  Sterimol/B1: 2.12748  Sterimol/B2: 3.59486  Sterimol/B3: 3.75659
  Sterimol/B4: 12.9474  Sterimol/L: 19.1089 
 
 Surface and Volume Properties
  Accessible surface: 762.533  Positive charged surface: 504.935  Negative charged surface: 246.648  Volume: 436.625
  Hydrophobic surface: 688.301  Hydrophilic surface: 74.232
 
 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


MMs00907734
CHEMDIV-ZINC03046047