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CHEMSTAR-ZINC02309289

 MMsINC code: MMs01080953
Type: Neutral
Formula: C29H25N3O3
SMILES:   O=C\1N(c2cc(cc(c2)C)C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)Cc1cc(ccc
1)C)cccc2
InChI:   InChI=1/C29H25N3O3/c1-18-7-6-8-21(12-18)16-31-17-22(24-9-4-5-10-26(24)31)15-25-27(33)30-29(35)32(28(25)34)23-13-19(2)11-20(3)14-23/h4-15,17H,16H2,1-3H3,(H,30,33,35)/b25-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -7.90254  SlogP: 5.54766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177314  Sterimol/B1: 4.28688  Sterimol/B2: 4.79505  Sterimol/B3: 5.80135
  Sterimol/B4: 7.81337  Sterimol/L: 17.5409 
 
 Surface and Volume Properties
  Accessible surface: 771.211  Positive charged surface: 444.639  Negative charged surface: 320.87  Volume: 449.875
  Hydrophobic surface: 633.643  Hydrophilic surface: 137.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.