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PUBCHEM-ZINC02884303

 MMsINC code: MMs02953525
Type: Neutral
Formula: C29H28N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C29H28N2O2/c1-21(14-15-22-8-3-2-4-9-22)30-29(33)24-16-18-26(19-17-24)31-28(32)20-25-12-7-11-23-10-5-6-13-27(23)25/h2-13,16-19,21H,14-15,20H2,1H3,(H,30,33)(H,31,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.555 g/mol  logS: -7.7987  SlogP: 5.77204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498034  Sterimol/B1: 2.23123  Sterimol/B2: 3.44084  Sterimol/B3: 4.43666
  Sterimol/B4: 9.2988  Sterimol/L: 21.0437 
 
 Surface and Volume Properties
  Accessible surface: 786.448  Positive charged surface: 451.064  Negative charged surface: 325.661  Volume: 447.875
  Hydrophobic surface: 700.944  Hydrophilic surface: 85.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.