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SIAL-ZINC05318356

 MMsINC code: MMs03929643
Type: Neutral
Formula: C29H36N6O4
SMILES:   O1CCN(CC1)Cc1c(O)c(cc(CC)c1O)-c1nn(cc1-c1nc2c(n1C)cccc2)CN1C
COCC1
InChI:   InChI=1/C29H36N6O4/c1-3-20-16-21(28(37)23(27(20)36)17-33-8-12-38-13-9-33)26-22(18-35(31-26)19-34-10-14-39-15-11-34)29-30-24-6-4-5-7-25(24)32(29)2/h4-7,16,18,36-37H,3,8-15,17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.645 g/mol  logS: -5.11907  SlogP: 4.09127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183555  Sterimol/B1: 2.26374  Sterimol/B2: 6.53956  Sterimol/B3: 7.85554
  Sterimol/B4: 9.98508  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 852.16  Positive charged surface: 666.195  Negative charged surface: 185.965  Volume: 516.875
  Hydrophobic surface: 697.888  Hydrophilic surface: 154.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs03929644
SIAL-ZINC05318356