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PUBCHEM-ZINC02884304

 MMsINC code: MMs02953526
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.675 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: 0.0541239  Sterimol/B1: 2.09909  Sterimol/B2: 4.28605  Sterimol/B3: 5.56576
  Sterimol/B4: 8.1703  Sterimol/L: 22.7697 
 
 Surface and Volume Properties
  Accessible surface: 784.079  Positive charged surface: 453.165  Negative charged surface: 322.655  Volume: 446.375
  Hydrophobic surface: 699.065  Hydrophilic surface: 85.014
 
 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.