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COMGENEX-ZINC04909851

MMsINC code: MMs01167212

Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccc(-n2nc(cc2C(=O)NC(C)c2ccccc2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C27H27N3O2/c1-18-10-11-22(16-19(18)2)25-17-26(27(31)28-20(3)21-8-6-5-7-9-21)30(29-25)23-12-14-24(32-4)15-13-23/h5-17,20H,1-4H3,(H,28,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.32635  SlogP: 5.75124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496914  Sterimol/B1: 3.33026  Sterimol/B2: 4.31181  Sterimol/B3: 5.86148
  Sterimol/B4: 10.9148  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 764.782  Positive charged surface: 462.307  Negative charged surface: 302.475  Volume: 431.875
  Hydrophobic surface: 696.068  Hydrophilic surface: 68.714
 
 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: no related molecules available.