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CHEMBRIDGE-ZINC01196783

 MMsINC code: MMs00685741
Type: Neutral
Formula: C27H25N3O5
SMILES:   O=C1N(CC(C1(C(=O)c1ccc(N)cc1)C(OCC)=O)c1ccccc1)C(=O)c1ccc(N)
cc1
InChI:   InChI=1/C27H25N3O5/c1-2-35-26(34)27(23(31)18-8-12-20(28)13-9-18)22(17-6-4-3-5-7-17)16-30(25(27)33)24(32)19-10-14-21(29)15-11-19/h3-15,22H,2,16,28-29H2,1H3/t22-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.513 g/mol  logS: -5.57253  SlogP: 3.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09011  Sterimol/B1: 2.14533  Sterimol/B2: 4.03994  Sterimol/B3: 4.64697
  Sterimol/B4: 10.7864  Sterimol/L: 18.1365 
 
 Surface and Volume Properties
  Accessible surface: 708.741  Positive charged surface: 447.037  Negative charged surface: 261.704  Volume: 430.75
  Hydrophobic surface: 462.369  Hydrophilic surface: 246.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.