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CHEMDIV-ZINC06803848

 MMsINC code: MMs01031003
Type: Neutral
Formula: C28H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C28H28N2O2/c1-3-21-13-15-22(16-14-21)19-30-26-12-8-7-11-24(26)25(27(30)28(31)32)18-29-17-20(2)23-9-5-4-6-10-23/h3-16,20,29H,1,17-19H2,2H3,(H,31,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.32734  SlogP: 6.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611955  Sterimol/B1: 2.22729  Sterimol/B2: 3.97965  Sterimol/B3: 5.86523
  Sterimol/B4: 7.38541  Sterimol/L: 21.4148 
 
 Surface and Volume Properties
  Accessible surface: 736.804  Positive charged surface: 424.803  Negative charged surface: 307.135  Volume: 433.5
  Hydrophobic surface: 596.642  Hydrophilic surface: 140.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.