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PUBCHEM-ZINC01858283

 MMsINC code: MMs02828392
Type: Neutral
Formula: C29H21N3O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)C)C)ccc
c3
InChI:   InChI=1/C29H21N3O2/c1-30-20-14-8-6-12-18(20)22-24-25(29(34)32(28(24)33)16-17-10-4-3-5-11-17)23-19-13-7-9-15-21(19)31(2)27(23)26(22)30/h3-15H,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.506 g/mol  logS: -7.76381  SlogP: 6.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715183  Sterimol/B1: 3.71689  Sterimol/B2: 4.25412  Sterimol/B3: 6.30045
  Sterimol/B4: 9.30065  Sterimol/L: 14.8447 
 
 Surface and Volume Properties
  Accessible surface: 682.998  Positive charged surface: 385.351  Negative charged surface: 273.514  Volume: 422.5
  Hydrophobic surface: 633.008  Hydrophilic surface: 49.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.