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PUBCHEM-ZINC06504108

 MMsINC code: MMs03773222
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1Nc2c(cc(cc2)C)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1
InChI:   InChI=1/C23H21N3O3/c1-13-9-10-16-15(12-13)23(22(29)24-16)19-18(17-8-5-11-25(17)23)20(27)26(21(19)28)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17-19H,5,8,11H2,1H3,(H,24,29)/t17-,18-,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.72195  SlogP: 2.73772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244213  Sterimol/B1: 2.26802  Sterimol/B2: 3.91087  Sterimol/B3: 6.07365
  Sterimol/B4: 6.86711  Sterimol/L: 14.2388 
 
 Surface and Volume Properties
  Accessible surface: 562.79  Positive charged surface: 338.553  Negative charged surface: 224.237  Volume: 358.125
  Hydrophobic surface: 444.87  Hydrophilic surface: 117.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.