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COMGENEX-ZINC04455532

 MMsINC code: MMs01139919
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N1CC(NCC1)C)C
InChI:   InChI=1/C22H26N4O/c1-16-14-25(13-12-23-16)17(2)21-24-20-11-7-6-10-19(20)22(27)26(21)15-18-8-4-3-5-9-18/h3-11,16-17,23H,12-15H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.32145  SlogP: 3.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168752  Sterimol/B1: 3.71136  Sterimol/B2: 4.43483  Sterimol/B3: 6.21599
  Sterimol/B4: 7.27581  Sterimol/L: 14.2719 
 
 Surface and Volume Properties
  Accessible surface: 615.947  Positive charged surface: 407.101  Negative charged surface: 208.846  Volume: 365.375
  Hydrophobic surface: 524.633  Hydrophilic surface: 91.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01139920
COMGENEX-ZINC04455532