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SIAL-ZINC05357682

 MMsINC code: MMs03931001
Type: Neutral
Formula: C32H37N3O4
SMILES:   O(C(=O)C1C(C(C(OCC(C)C)=O)C(N=C1C)=C)c1cn(nc1-c1ccccc1)-c1cc
ccc1)CC(C)C
InChI:   InChI=1/C32H37N3O4/c1-20(2)18-38-31(36)27-22(5)33-23(6)28(32(37)39-19-21(3)4)29(27)26-17-35(25-15-11-8-12-16-25)34-30(26)24-13-9-7-10-14-24/h7-17,20-21,27-29H,5,18-19H2,1-4,6H3/t27-,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.665 g/mol  logS: -6.77846  SlogP: 6.2419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143576  Sterimol/B1: 2.2112  Sterimol/B2: 4.86234  Sterimol/B3: 7.46256
  Sterimol/B4: 9.28599  Sterimol/L: 17.9162 
 
 Surface and Volume Properties
  Accessible surface: 815.056  Positive charged surface: 495.257  Negative charged surface: 319.8  Volume: 530.125
  Hydrophobic surface: 668.804  Hydrophilic surface: 146.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03931002
SIAL-ZINC05357682