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COMGENEX-ZINC04572203

 MMsINC code: MMs01147508
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(N(Cc1ccccc1)CCN(C)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H28N4O/c1-29(2)18-19-30(21-22-12-6-3-7-13-22)27(32)26-20-25(23-14-8-4-9-15-23)28-31(26)24-16-10-5-11-17-24/h3-17,20H,18-19,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.79282  SlogP: 5.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139655  Sterimol/B1: 2.13764  Sterimol/B2: 3.67828  Sterimol/B3: 4.84768
  Sterimol/B4: 12.263  Sterimol/L: 16.4031 
 
 Surface and Volume Properties
  Accessible surface: 722.518  Positive charged surface: 453.258  Negative charged surface: 269.26  Volume: 435.375
  Hydrophobic surface: 687.721  Hydrophilic surface: 34.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01147509
COMGENEX-ZINC04572203